ChemSpider 2D Image | N~2~-[{(2S,3S)-4-Cyclohexyl-2-hydroxy-3-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-histidyl)amino]butyl}(isobutyl)carbamoyl]-L-lysyl-L-phenylalanine | C50H75N9O9

N2-[{(2S,3S)-4-Cyclohexyl-2-hydroxy-3-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-histidyl)amino]butyl}(isobutyl)carbamoyl]-L-lysyl-L-phenylalanine

  • Molecular FormulaC50H75N9O9
  • Average mass946.185 Da
  • Monoisotopic mass945.568787 Da
  • ChemSpider ID396044

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

L-Phenylalanine, N2-[(4S,5S,8S,11S)-5-(cyclohexylmethyl)-4-hydroxy-8-(1H-imidazol-5-ylmethyl)-15,15-dimethyl-2-(2-methylpropyl)-1,7,10,13-tetraoxo-11-(phenylmethyl)-14-oxa-2,6,9,12-tetraazahexadec-1 -yl]-L-lysyl- [ACD/Index Name]
N2-[{(2S,3S)-4-Cyclohexyl-2-hydroxy-3-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-histidyl)amino]butyl}(isobutyl)carbamoyl]-L-lysyl-L-phenylalanin [German] [ACD/IUPAC Name]
N2-[{(2S,3S)-4-Cyclohexyl-2-hydroxy-3-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-L-histidyl)amino]butyl}(isobutyl)carbamoyl]-L-lysyl-L-phenylalanine [ACD/IUPAC Name]
N2-[{(2S,3S)-4-Cyclohexyl-2-hydroxy-3-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl-L-histidyl)amino]butyl}(isobutyl)carbamoyl]-L-lysyl-L-phénylalanine [French] [ACD/IUPAC Name]
0EK
6-Ammonio-N-{[(2r,3r)-3-{[n-(Tert-Butoxycarbonyl)-L-Phenylalanyl-3-(1h-Imidazol-3-Ium-4-Yl)-L-Alanyl]amino}-4-Cyclohexyl-2-Hydroxybutyl](2-Methylpropyl)carbamoyl}-L-Norleucyl-L-Phenylalanine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1224.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 190.7±3.0 kJ/mol
Flash Point: 694.0±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 258.0±0.3 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 4
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 6.90
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 12.07
ACD/KOC (pH 7.4): 38.48
Polar Surface Area: 270 Å2
Polarizability: 102.3±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 785.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement