Pentanamide, 3-methyl-2-(methylamino)-N-[(3R,4S,7S)-3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, (2S,3S)-

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  • Identifiers

    CAS number
    52309-78-1

    Molecular formula
    C27H42N4O4

    SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)C=CNC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)NC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.06%
    Cooling 38.46%
    Mint 29.29%
    Savory 27.48%
    Roasted 24.77%
    Meaty 21.21%
    Popcorn 17.39%
    Cooked 16.7%
    Spicy 16.68%
    Nutty 16.65%

     

    Flavor
    Bitter 70.59%
    Odorless 23.33%
    Herbal 21.13%
    Cedarleaf 21.1%
    Bland 20.79%
    Nitrile 19.21%
    Lovage 19.09%
    Green pepper 18.57%
    Sweet-like 18.49%
    Leaves 18.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    14.72 (strong base)

    Molecular weight
    486.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    990°C

    Flash point

    • 248.67 ˚C est.

  • Synonyms

    • DTXSID301099007
    • 52309-78-1
    • Pentanamide, 3-methyl-2-(methylamino)-N-[(3R,4S,7S)-3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, (2S,3S)-
    • 52309-78-1

  • Applications

    Pentanamide, 3-methyl-2-(methylamino)-N-[(3R,4S,7S)-3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, (2S,3S)-, CAS 52309-78-1 is primarily encountered as an advanced pharmaceutical intermediate and building block for macrocyclic amide chemistries; in medicinal chemistry it is used to construct and probe macrocyclic inhibitors and related SAR explorations, often serving as a chiral scaffold or synthetic handle for complex drug candidates; in analytical and process development contexts it can function as a reference material or reagent for method development, quality control, and scale-up studies for macrolide-like compounds; in academic and industrial R&D it is used as a specialized reagent to study macrocyclic frameworks and as a potential precursor for further functionalization; regulatory and formulation constraints apply, and its use is typically limited to controlled environments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 115.45
    methanol 139.8
    isopropanol 68.27
    water 3.41
    ethyl acetate 110.38
    n-propanol 107.87
    acetone 128.34
    n-butanol 90.04
    acetonitrile 50.84
    DMF 200.36
    toluene 36.96
    isobutanol 79.8
    1,4-dioxane 106.71
    methyl acetate 119.34
    THF 170.6
    2-butanone 131.65
    n-pentanol 81.61
    sec-butanol 92.84
    n-hexane 5.48
    ethylene glycol 57.63
    NMP 431.66
    cyclohexane 5.72
    DMSO 245.57
    n-butyl acetate 78.05
    n-octanol 31.66
    chloroform 162.38
    n-propyl acetate 66.82
    acetic acid 609.97
    dichloromethane 142.05
    cyclohexanone 188.31
    propylene glycol 92.13
    isopropyl acetate 71.55
    DMAc 413.78
    2-ethoxyethanol 160.84
    isopentanol 70.13
    n-heptane 3.26
    ethyl formate 100.12
    1,2-dichloroethane 107.52
    n-hexanol 69.1
    2-methoxyethanol 218.73
    isobutyl acetate 44.97
    tetrachloromethane 37.83
    n-pentyl acetate 80.06
    transcutol 343.98
    n-heptanol 47.96
    ethylbenzene 20.5
    MIBK 58.67
    2-propoxyethanol 159.32
    tert-butanol 62.22
    MTBE 51.74
    2-butoxyethanol 138.8
    propionic acid 206.56
    o-xylene 32.07
    formic acid 301.29
    diethyl ether 51.36
    m-xylene 26.66
    p-xylene 27.66
    chlorobenzene 60.27
    dimethyl carbonate 89.79
    n-octane 1.94
    formamide 240.38
    cyclopentanone 201.77
    2-pentanone 99.59
    anisole 36.51
    cyclopentyl methyl ether 86.38
    gamma-butyrolactone 266.45
    1-methoxy-2-propanol 151.74
    pyridine 107.92
    3-pentanone 91.98
    furfural 223.14
    n-dodecane 1.43
    diethylene glycol 141.94
    diisopropyl ether 17.55
    tert-amyl alcohol 92.76
    acetylacetone 122.42
    n-hexadecane 1.56
    acetophenone 68.29
    methyl propionate 115.72
    isopentyl acetate 71.04
    trichloroethylene 221.12
    n-nonanol 31.75
    cyclohexanol 94.5
    benzyl alcohol 70.73
    2-ethylhexanol 37.53
    isooctanol 35.92
    dipropyl ether 26.9
    1,2-dichlorobenzene 59.54
    ethyl lactate 64.86
    propylene carbonate 169.4
    n-methylformamide 155.29
    2-pentanol 61.56
    n-pentane 5.4
    1-propoxy-2-propanol 101.65
    1-methoxy-2-propyl acetate 100.07
    2-(2-methoxypropoxy) propanol 88.9
    mesitylene 14.59
    ε-caprolactone 229.9
    p-cymene 15.69
    epichlorohydrin 223.78
    1,1,1-trichloroethane 98.88
    2-aminoethanol 108.52
    morpholine-4-carbaldehyde 291.36
    sulfolane 343.84
    2,2,4-trimethylpentane 4.67
    2-methyltetrahydrofuran 132.95
    n-hexyl acetate 80.78
    isooctane 2.1
    2-(2-butoxyethoxy)ethanol 130.75
    sec-butyl acetate 49.76
    tert-butyl acetate 60.06
    decalin 4.7
    glycerin 149.38
    diglyme 178.1
    acrylic acid 222.3
    isopropyl myristate 21.32
    n-butyric acid 210.43
    acetyl acetate 105.77
    di(2-ethylhexyl) phthalate 47.31
    ethyl propionate 57.92
    nitromethane 356.67
    1,2-diethoxyethane 81.76
    benzonitrile 54.71
    trioctyl phosphate 32.78
    1-bromopropane 53.45
    gamma-valerolactone 339.02
    n-decanol 21.61
    triethyl phosphate 37.08
    4-methyl-2-pentanol 33.1
    propionitrile 45.88
    vinylene carbonate 162.69
    1,1,2-trichlorotrifluoroethane 308.87
    DMS 95.19
    cumene 16.44
    2-octanol 28.06
    2-hexanone 69.57
    octyl acetate 39.3
    limonene 23.61
    1,2-dimethoxyethane 110.9
    ethyl orthosilicate 34.54
    tributyl phosphate 38.31
    diacetone alcohol 103.05
    N,N-dimethylaniline 35.34
    acrylonitrile 62.78
    aniline 73.7
    1,3-propanediol 137.4
    bromobenzene 50.56
    dibromomethane 92.97
    1,1,2,2-tetrachloroethane 182.62
    2-methyl-cyclohexyl acetate 53.07
    tetrabutyl urea 44.39
    diisobutyl methanol 16.94
    2-phenylethanol 66.93
    styrene 22.53
    dioctyl adipate 44.07
    dimethyl sulfate 166.98
    ethyl butyrate 48.69
    methyl lactate 131.18
    butyl lactate 91.26
    diethyl carbonate 37.76
    propanediol butyl ether 121.06
    triethyl orthoformate 40.98
    p-tert-butyltoluene 14.2
    methyl 4-tert-butylbenzoate 75.56
    morpholine 155.45
    tert-butylamine 28.74
    n-dodecanol 14.37
    dimethoxymethane 121.09
    ethylene carbonate 137.29
    cyrene 125.11
    2-ethoxyethyl acetate 134.59
    2-ethylhexyl acetate 56.64
    1,2,4-trichlorobenzene 83.85
    4-methylpyridine 103.62
    dibutyl ether 22.13
    2,6-dimethyl-4-heptanol 16.94
    DEF 138.44
    dimethyl isosorbide 120.4
    tetrachloroethylene 132.98
    eugenol 77.26
    triacetin 97.94
    span 80 86.35
    1,4-butanediol 83.75
    1,1-dichloroethane 98.32
    2-methyl-1-pentanol 77.42
    methyl formate 136.92
    2-methyl-1-butanol 93.18
    n-decane 2.53
    butyronitrile 43.75
    3,7-dimethyl-1-octanol 28.2
    1-chlorooctane 14.31
    1-chlorotetradecane 5.32
    n-nonane 2.21
    undecane 1.8
    tert-butylcyclohexane 3.81
    cyclooctane 2.65
    cyclopentanol 105.66
    tetrahydropyran 94.09
    tert-amyl methyl ether 58.78
    2,5,8-trioxanonane 114.42
    1-hexene 20.08
    2-isopropoxyethanol 111.01
    2,2,2-trifluoroethanol 254.52
    methyl butyrate 76.39

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction