ChemSpider 2D Image | Benzyl N-[(4-{[(2S)-1-[(2-methyl-2-propanyl)oxy]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-2-hexanyl]carbamoyl}-1H-imidazol-5-yl)carbonyl]-L-phenylalaninate | C36H47N5O8

Benzyl N-[(4-{[(2S)-1-[(2-methyl-2-propanyl)oxy]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-2-hexanyl]carbamoyl}-1H-imidazol-5-yl)carbonyl]-L-phenylalaninate

  • Molecular FormulaC36H47N5O8
  • Average mass677.787 Da
  • Monoisotopic mass677.342468 Da
  • ChemSpider ID21447258
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Benzyl N-[(4-{[(2S)-1-[(2-methyl-2-propanyl)oxy]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-2-hexanyl]carbamoyl}-1H-imidazol-5-yl)carbonyl]-L-phenylalaninate [ACD/IUPAC Name]
Benzyl-N-[(4-{[(2S)-1-[(2-methyl-2-propanyl)oxy]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-2-hexanyl]carbamoyl}-1H-imidazol-5-yl)carbonyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[[5-[[[(1S)-1-[(1,1-dimethylethoxy)carbonyl]-5-[[(1,1-dimethylethoxy)carbonyl]amino]pentyl]amino]carbonyl]-1H-imidazol-4-yl]carbonyl]-, phenylmethyl ester [ACD/Index Name]
N-[(4-{[(2S)-1-[(2-Méthyl-2-propanyl)oxy]-6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-1-oxo-2-hexanyl]carbamoyl}-1H-imidazol-5-yl)carbonyl]-L-phénylalaninate de benzyle [French] [ACD/IUPAC Name]
AE03_AE10

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

Density: 1.2±0.1 g/cm3
Boiling Point: 909.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.3±3.0 kJ/mol
Flash Point: 504.1±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 182.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2878.96
ACD/KOC (pH 5.5): 10408.20
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2772.91
ACD/KOC (pH 7.4): 10024.83
Polar Surface Area: 178 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 563.8±3.0 cm3

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