ChemSpider 2D Image | N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-valinamide | C31H40N4O6S

N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-valinamide

  • Molecular FormulaC31H40N4O6S
  • Average mass596.737 Da
  • Monoisotopic mass596.266846 Da
  • ChemSpider ID8114158
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Valinamide, N-(3,5-dimethylbenzoyl)-4-(5-isoxazolyl)-N-methyl-D-phenylalanyl-N-(butylsulfonyl)- [ACD/Index Name]
N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-valinamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylbenzoyl)-N-methyl-4-(1,2-oxazol-5-yl)-D-phenylalanyl-N-(butylsulfonyl)-L-valinamide [ACD/IUPAC Name]
N-(3,5-Diméthylbenzoyl)-N-méthyl-4-(1,2-oxazol-5-yl)-D-phénylalanyl-N-(butylsulfonyl)-L-valinamide [French] [ACD/IUPAC Name]
CHEMBL311854
N-[(R)-1-[(S)-1-(Butane-1-sulfonylaminocarbonyl)-2-methyl-propylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 160.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 19.89
ACD/KOC (pH 5.5): 112.02
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 6.24
ACD/KOC (pH 7.4): 35.17
Polar Surface Area: 147 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 494.9±3.0 cm3

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