ChemSpider 2D Image | (7S)-N-[(2S)-1-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-3-methyl-1-oxo-2-pentanyl]-5-oxo-7,8,13,13b-tetrahydro-5H-benzo[1,2]indolizino[8,7-b]indole-7-carboxamide | C33H38N4O3

(7S)-N-[(2S)-1-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-3-methyl-1-oxo-2-pentanyl]-5-oxo-7,8,13,13b-tetrahydro-5H-benzo[1,2]indolizino[8,7-b]indole-7-carboxamide

  • Molecular FormulaC33H38N4O3
  • Average mass538.680 Da
  • Monoisotopic mass538.294373 Da
  • ChemSpider ID17470419

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7S)-N-[(2S)-1-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-3-methyl-1-oxo-2-pentanyl]-5-oxo-7,8,13,13b-tetrahydro-5H-benzo[1,2]indolizino[8,7-b]indol-7-carboxamid [German] [ACD/IUPAC Name]
(7S)-N-[(2S)-1-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-3-methyl-1-oxo-2-pentanyl]-5-oxo-7,8,13,13b-tetrahydro-5H-benzo[1,2]indolizino[8,7-b]indole-7-carboxamide [ACD/IUPAC Name]
(7S)-N-[(2S)-1-{[2-(1-Cyclohexén-1-yl)éthyl]amino}-3-méthyl-1-oxo-2-pentanyl]-5-oxo-7,8,13,13b-tétrahydro-5H-benzo[1,2]indolizino[8,7-b]indole-7-carboxamide [French] [ACD/IUPAC Name]
5H-Benz[1,2]indolizino[8,7-b]indole-7-carboxamide, N-[(1S)-1-[[[2-(1-cyclohexen-1-yl)ethyl]amino]carbonyl]-2-methylbutyl]-7,8,13,13b-tetrahydro-5-oxo-, (7S)- [ACD/Index Name]
(7S)-N-((2S)-1-((2-(cyclohex-1-en-1-yl)ethyl)amino)-3-methyl-1-oxopentan-2-yl)-5-oxo-7,8,13,13b-tetrahydro-5H-benzo[1,2]indolizino[8,7-b]indole-7-carboxamide
957045-59-9 [RN]
MolPort-002-532-608
STOCK1N-63498

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 828.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 120.3±3.0 kJ/mol
    Flash Point: 454.5±34.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 155.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3866.04
    ACD/KOC (pH 5.5): 12863.52
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3866.04
    ACD/KOC (pH 7.4): 12863.49
    Polar Surface Area: 94 Å2
    Polarizability: 61.8±0.5 10-24cm3
    Surface Tension: 62.9±5.0 dyne/cm
    Molar Volume: 421.6±5.0 cm3

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