ChemSpider 2D Image | (3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C32H45N3O4S

(3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC32H45N3O4S
  • Average mass567.782 Da
  • Monoisotopic mass567.313049 Da
  • ChemSpider ID8754315

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-[(3-hydroxy-2-méthylbenzoyl)amino]-4-(phénylsulfanyl)butyl]-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)- [ACD/Index Name]
Nelfinavir [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: 786.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 429.7±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 162.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 4166.22
ACD/KOC (pH 5.5): 9928.60
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12107.67
ACD/KOC (pH 7.4): 28854.00
Polar Surface Area: 127 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 463.1±5.0 cm3

Click to predict properties on the Chemicalize site


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