ChemSpider 2D Image | N-Acetyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-2-{[(2S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}propanoyl]-L-valinamide | C31H57N5O9

N-Acetyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-2-{[(2S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}propanoyl]-L-valinamide

  • Molecular FormulaC31H57N5O9
  • Average mass643.812 Da
  • Monoisotopic mass643.415649 Da
  • ChemSpider ID2338421

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

L-Valinamide, N-acetyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methyl-1-oxoheptyl]-N-[(2S)-2-[[1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]amino]-1-oxopropyl]- [ACD/Index Name]
N-Acetyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-2-{[(2S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}propanoyl]-L-valinamid [German] [ACD/IUPAC Name]
N-Acetyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-N-[(2S)-2-{[(2S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}propanoyl]-L-valinamide [ACD/IUPAC Name]
N-Acétyl-L-valyl-N-[(3S,4S)-4-amino-3-hydroxy-6-méthylheptanoyl]-N-[(2S)-2-{[(2S)-1-carboxy-2-hydroxy-5-méthyl-3-hexanyl]amino}propanoyl]-L-valinamide [French] [ACD/IUPAC Name]
(3S)-4-[[(2S)-1-[[(2S)-2-[[(2S)-2-Acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid
(3S)-4-{[(2S)-1-[(3S,4S)-4-AMINO-N-[(2S)-2-[(2S)-2-ACETAMIDO-3-METHYLBUTANAMIDO]-3-METHYLBUTANOYL]-3-HYDROXY-6-METHYLHEPTANAMIDO]-1-OXOPROPAN-2-YL]AMINO}-3-HYDROXY-6-METHYLHEPTANOIC ACID
11076-29-2 [RN]
35439-81-7 [RN]
35752-72-8 [RN]
50894-63-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
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: 1.43
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
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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