ChemSpider 2D Image | Methyl N-[(2R,4S)-5-({N-[(benzyloxy)carbonyl]alanyl}amino)-4-hydroxy-2-methyl-6-phenylhexanoyl]valylvalinate | C35H50N4O8

Methyl N-[(2R,4S)-5-({N-[(benzyloxy)carbonyl]alanyl}amino)-4-hydroxy-2-methyl-6-phenylhexanoyl]valylvalinate

  • Molecular FormulaC35H50N4O8
  • Average mass654.794 Da
  • Monoisotopic mass654.362854 Da
  • ChemSpider ID23253200

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

Methyl N-[(2R,4S)-5-({N-[(benzyloxy)carbonyl]alanyl}amino)-4-hydroxy-2-methyl-6-phenylhexanoyl]valylvalinate [ACD/IUPAC Name]
MethylN-[(2R,4S)-5-({N-[(benzyloxy)carbonyl]alanyl}amino)-4-hydroxy-2-methyl-6-phenylhexanoyl]valylvalinat [German] [ACD/IUPAC Name]
N-[(2R,4S)-5-({N-[(Benzyloxy)carbonyl]alanyl}amino)-4-hydroxy-2-méthyl-6-phénylhexanoyl]valylvalinate de méthyle [French] [ACD/IUPAC Name]
Valine, N-[(2R,4S)-4-hydroxy-2-methyl-1-oxo-5-[[1-oxo-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-6-phenylhexyl]valyl-, methyl ester [ACD/Index Name]
2-{2-[(2R,4S)-5-(2-Benzyloxycarbonylamino-propionylamino)-4-hydroxy-2-methyl-6-phenyl-hexanoylamino]-3-methyl-butyrylamino}-3-methyl-butyric acid methyl ester
CHEMBL188255

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

Density: 1.2±0.1 g/cm3
Boiling Point: 901.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.4±3.0 kJ/mol
Flash Point: 499.3±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 176.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 309.23
ACD/KOC (pH 5.5): 2108.02
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 309.18
ACD/KOC (pH 7.4): 2107.68
Polar Surface Area: 172 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 563.7±3.0 cm3

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