ChemSpider 2D Image | N-(tert-butoxycarbonyl)-L-valyl-3-amino-N-[(4S)-8-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-oxoalaninamide | C35H58N6O8

N-(tert-butoxycarbonyl)-L-valyl-3-amino-N-[(4S)-8-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-oxoalaninamide

  • Molecular FormulaC35H58N6O8
  • Average mass690.870 Da
  • Monoisotopic mass690.431641 Da
  • ChemSpider ID23253127

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

Alaninamide, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-3-amino-N-[(1S)-2-hydroxy-4-methyl-5-[[(1S)-2-methyl-1-[[(phenylmethyl)amino]carbonyl]propyl]amino]-1-(2-methylpropyl)-5-oxopentyl]-3-oxo- [ACD/Index Name]
N-(tert-butoxycarbonyl)-L-valyl-3-amino-N-[(4S)-8-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-oxoalaninamide
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valyl-3-amino-N-[(4S)-8-{[(2S)-1-(benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-3-oxoalaninamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-valyl-3-amino-N-[(4S)-8-{[(2S)-1-(benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]-3-oxoalaninamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-valyl-3-amino-N-[(4S)-8-{[(2S)-1-(benzylamino)-3-méthyl-1-oxo-2-butanyl]amino}-5-hydroxy-2,7-diméthyl-8-oxo-4-octanyl]-3-oxoalaninamide [French] [ACD/IUPAC Name]
[(S)-1-({[(S)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-carbamoyl-methyl}-carbamoyl)-2-methyl-propyl]-carbamic acid tert-butyl ester
CHEMBL189358

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

Density: 1.1±0.1 g/cm3
Boiling Point: 978.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.3±3.0 kJ/mol
Flash Point: 545.3±34.3 °C
Index of Refraction: 1.524
Molar Refractivity: 185.5±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.57
ACD/KOC (pH 5.5): 963.48
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.56
ACD/KOC (pH 7.4): 963.33
Polar Surface Area: 218 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 605.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement