ChemSpider 2D Image | N-Acetyl-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 | C31H57N5O9

N-Acetyl-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 FormulaC31H57N5O9
  • Average mass643.812 Da
  • Monoisotopic mass643.415649 Da
  • ChemSpider ID58805330

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Alaninamide, N-acetyl-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-Acetyl-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-Acetyl-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-Acétyl-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-((S)-2-((S)-2-Acetamido-3-methylbutanamido)-N-((S)-1-((3S,4S)-4-amino-3-hydroxy-6-methylheptanamido)-1-oxopropan-2-yl)-3-methylbutanamido)-3-hydroxy-6-methylheptanoic acid
11076-29-2 [RN]
Acetyl-pepstatin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 906.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.7±6.0 kJ/mol
Flash Point: 502.3±34.3 °C
Index of Refraction: 1.515
Molar Refractivity: 168.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 557.0±3.0 cm3

Click to predict properties on the Chemicalize site


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