ChemSpider 2D Image | N-(3-Methylbutanoyl)-L-valyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N~2~-[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]-L-alaninamide | C34H63N5O9

N-(3-Methylbutanoyl)-L-valyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N2-[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]-L-alaninamide

  • Molecular FormulaC34H63N5O9
  • Average mass685.892 Da
  • Monoisotopic mass685.462585 Da
  • ChemSpider ID28536788

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methyl-1-oxoheptyl]-N2-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]- [ACD/Index Name]
N-(3-Methylbutanoyl)-L-valyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N2-[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]-L-alaninamid [German] [ACD/IUPAC Name]
N-(3-Methylbutanoyl)-L-valyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N2-[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]-L-alaninamide [ACD/IUPAC Name]
N-(3-Méthylbutanoyl)-L-valyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-méthylheptanoyl]-N2-[(2S,3S)-1-carboxy-2-hydroxy-5-méthyl-3-hexanyl]-L-alaninamide [French] [ACD/IUPAC Name]
(3S,4S)-4-[[(2S)-1-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-1-oxopropan-2-yl]-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-hydroxy-6-methylheptanoic acid
MFCD00060740 [MDL number]
MFCD24369630 [MDL number]
Pepstatin [USAN]
Pepstatin A

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 918.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 151.5±6.0 kJ/mol
    Flash Point: 509.1±34.3 °C
    Index of Refraction: 1.511
    Molar Refractivity: 181.9±0.3 cm3
    #H bond acceptors: 14
    #H bond donors: 8
    #Freely Rotating Bonds: 21
    #Rule of 5 Violations: 3
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.12
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    Polar Surface Area: 228 Å2
    Polarizability: 72.1±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 606.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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