ChemSpider 2D Image | N~1~-{(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide | C36H42N6O5

N1-{(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-N2-(quinolin-2-ylcarbonyl)-L-aspartamide

  • Molecular FormulaC36H42N6O5
  • Average mass638.756 Da
  • Monoisotopic mass638.321655 Da
  • ChemSpider ID400045

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Aspartamide, N1-[(1S,2R)-3-[[[(1,1-dimethylethyl)amino]carbonyl](phenylmethyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-N2-(2-quinolinylcarbonyl)- [ACD/Index Name]
N1-[(2S,3R)-4-{Benzyl[(2-methyl-2-propanyl)carbamoyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-N2-(2-chinolinylcarbonyl)-L-aspartamid [German] [ACD/IUPAC Name]
N1-[(2S,3R)-4-{Benzyl[(2-méthyl-2-propanyl)carbamoyl]amino}-3-hydroxy-1-phényl-2-butanyl]-N2-(2-quinoléinylcarbonyl)-L-aspartamide [French] [ACD/IUPAC Name]
N1-[(2S,3R)-4-{Benzyl[(2-methyl-2-propanyl)carbamoyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-N2-(2-quinolinylcarbonyl)-L-aspartamide [ACD/IUPAC Name]
N1-{(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-N2-(quinolin-2-ylcarbonyl)-L-aspartamide
(2S)-N-[(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
{1-[1-Benzyl-3-(1,3-dimethyl-ureido)-2-hydroxy-propylcarbamoyl]-2-carbamoyl-ethyl}-carbamic acid benzyl ester
N-tert-Butyl-N'-benzyl-N'-[[2(R)-hydroxy-4-phenyl-3(S)-[4-amino-1,4-dioxo-2(S)-(2-quinolinylcarboxamido)butylamino]butyl]urea

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

AIDS004526 [DBID]
AIDS-004526 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1024.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.8±3.0 kJ/mol
Flash Point: 573.4±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 180.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.41
ACD/KOC (pH 5.5): 949.01
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.40
ACD/KOC (pH 7.4): 948.91
Polar Surface Area: 167 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 511.7±3.0 cm3

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