ChemSpider 2D Image | Methyl N-[(2S)-2-({[1-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)cyclohexyl]carbonyl}amino)-4-phenylbutanoyl]-L-phenylalaninate | C45H61N7O8

Methyl N-[(2S)-2-({[1-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)cyclohexyl]carbonyl}amino)-4-phenylbutanoyl]-L-phenylalaninate

  • Molecular FormulaC45H61N7O8
  • Average mass828.008 Da
  • Monoisotopic mass827.458191 Da
  • ChemSpider ID9215313

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Phenylalanine, N-[(2S)-2-[[[1-[[[(2R)-1-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-methyl-1H-imidazol-5-yl)-1-oxopropyl]-2-piperidinyl]carbonyl]amino]cyclohexyl]carbonyl]amino]-1-oxo-4-pheny lbutyl]-, methyl ester [ACD/Index Name]
Methyl N-[(2S)-2-({[1-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)cyclohexyl]carbonyl}amino)-4-phenylbutanoyl]-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-[(2S)-2-({[1-({[(2R)-1-(3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-piperidinyl]carbonyl}amino)cyclohexyl]carbonyl}amino)-4-phenylbutanoyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
N-[(2S)-2-({[1-({[(2R)-1-(3-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-histidyl)-2-pipéridinyl]carbonyl}amino)cyclohexyl]carbonyl}amino)-4-phénylbutanoyl]-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1084.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.6±3.0 kJ/mol
Flash Point: 609.9±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 228.4±0.5 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 37.75
ACD/KOC (pH 5.5): 209.40
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 527.46
ACD/KOC (pH 7.4): 2925.63
Polar Surface Area: 190 Å2
Polarizability: 90.6±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 660.1±7.0 cm3

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