ChemSpider 2D Image | Benzyl (3S)-4-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl](methyl)amino}-3-{[(2S)-6-{[(2-methylphenyl)carbamoyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]amino}-4-oxobutanoate (non-pre ferred name) | C40H52N6O8

Benzyl (3S)-4-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl](methyl)amino}-3-{[(2S)-6-{[(2-methylphenyl)carbamoyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]amino}-4-oxobutanoate (non-pre ferred name)

  • Molecular FormulaC40H52N6O8
  • Average mass744.876 Da
  • Monoisotopic mass744.384644 Da
  • ChemSpider ID8277081

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-4-{[(2S)-1-Amino-1-oxo-3-phényl-2-propanyl](méthyl)amino}-3-{[(2S)-6-{[(2-méthylphényl)carbamoyl]amino}-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]amino}-4-oxobutanoate de benzyle (non -preferred name) [French] [ACD/IUPAC Name]
Benzyl (3S)-4-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl](methyl)amino}-3-{[(2S)-6-{[(2-methylphenyl)carbamoyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]amino}-4-oxobutanoate (non-pre ferred name) [ACD/IUPAC Name]
Benzyl-(3S)-4-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl](methyl)amino}-3-{[(2S)-6-{[(2-methylphenyl)carbamoyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]amino}-4-oxobutanoat (non-pref erred name) [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 947.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.1±3.0 kJ/mol
Flash Point: 526.9±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 203.9±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2765.56
ACD/KOC (pH 5.5): 10114.42
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2765.28
ACD/KOC (pH 7.4): 10113.43
Polar Surface Area: 198 Å2
Polarizability: 80.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 610.7±3.0 cm3

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