ChemSpider 2D Image | (3S,4aS,8aS)-2-[(2R,3S)-3-{[N-(4-Cyanobenzoyl)-3-(methylsulfonyl)-L-valyl]amino}-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C38H53N5O6S

(3S,4aS,8aS)-2-[(2R,3S)-3-{[N-(4-Cyanobenzoyl)-3-(methylsulfonyl)-L-valyl]amino}-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC38H53N5O6S
  • Average mass707.922 Da
  • Monoisotopic mass707.371643 Da
  • ChemSpider ID8322291

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,4aS,8aS)-2-[(2R,3S)-3-{[N-(4-Cyanbenzoyl)-3-(methylsulfonyl)-L-valyl]amino}-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3S)-3-{[N-(4-Cyanobenzoyl)-3-(méthylsulfonyl)-L-valyl]amino}-2-hydroxy-4-phénylbutyl]-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3S)-3-{[N-(4-Cyanobenzoyl)-3-(methylsulfonyl)-L-valyl]amino}-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, 2-[(2R,3S)-3-[[(2R)-2-[(4-cyanobenzoyl)amino]-3-methyl-3-(methylsulfonyl)-1-oxobutyl]amino]-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 998.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.5±3.0 kJ/mol
Flash Point: 557.4±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 193.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 356.30
ACD/KOC (pH 5.5): 1663.67
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1140.35
ACD/KOC (pH 7.4): 5324.70
Polar Surface Area: 177 Å2
Polarizability: 76.6±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 566.1±5.0 cm3

Click to predict properties on the Chemicalize site


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