ChemSpider 2D Image | N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)aspartamide | C38H50N6O5

N1-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N2-(quinolin-2-ylcarbonyl)aspartamide

  • Molecular FormulaC38H50N6O5
  • Average mass670.841 Da
  • Monoisotopic mass670.384277 Da
  • ChemSpider ID54903

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

Aspartamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-N2-(2-quinolinylcarbonyl)- [ACD/Index Name]
N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}-N2-(2-quinoléinylcarbonyl)aspartamide [French] [ACD/IUPAC Name]
N1-{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}-N2-(2-quinolinylcarbonyl)aspartamide [ACD/IUPAC Name]
N1-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N2-(quinolin-2-ylcarbonyl)aspartamide
N2-(2-Chinolinylcarbonyl)-N1-{(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}aspartamid [German] [ACD/IUPAC Name]
127779-20-8 [RN]
N*1*-[1-Benzyl-3-(3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-2-[(quinoline-2-carbonyl)-amino]-succinamide
N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
N1-((2S,3R)-4-((3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl)-3-hydroxy-1-phenylbutan-2-yl)-2-(quinoline-2-carboxamido)succinamide
Saquinavir [INN] [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1015.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.3±3.0 kJ/mol
Flash Point: 567.7±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 189.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 115.19
ACD/KOC (pH 5.5): 593.20
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 769.12
ACD/KOC (pH 7.4): 3960.67
Polar Surface Area: 167 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 553.9±3.0 cm3

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