ChemSpider 2D Image | (2S)-2-[[(2S)-6-amino-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid | C51H76N8O9

(2S)-2-[[(2S)-6-amino-2-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid

  • Molecular FormulaC51H76N8O9
  • Average mass945.197 Da
  • Monoisotopic mass944.573547 Da
  • ChemSpider ID8504212
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

N2-{(2R,5S)-6-Cyclohexyl-4-hydroxy-2-isobutyl-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-histidyl)amino]hexanoyl}-L-lysyl-L-phenylalanin [German] [ACD/IUPAC Name]
N2-{(2R,5S)-6-Cyclohexyl-4-hydroxy-2-isobutyl-5-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl-L-histidyl)amino]hexanoyl}-L-lysyl-L-phénylalanine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1212.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.6±3.0 kJ/mol
Flash Point: 687.1±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 258.8±0.3 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 6.84
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 11.93
ACD/KOC (pH 7.4): 38.16
Polar Surface Area: 267 Å2
Polarizability: 102.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 794.8±3.0 cm3

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