ChemSpider 2D Image | (3R,4aR,8aS)-2-[(2R,3R)-2-Hydroxy-3-{[3-hydroxy-2-(~2~H_3_)methylbenzoyl]amino}-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C32H42D3N3O4S

(3R,4aR,8aS)-2-[(2R,3R)-2-Hydroxy-3-{[3-hydroxy-2-(2H3)methylbenzoyl]amino}-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC32H42D3N3O4S
  • Average mass570.801 Da
  • Monoisotopic mass570.331909 Da
  • ChemSpider ID128926587

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3R,4aR,8aS)-2-[(2R,3R)-2-Hydroxy-3-{[3-hydroxy-2-(2H3)methylbenzoyl]amino}-4-(phenylsulfanyl)butyl]-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3R,4aR,8aS)-2-[(2R,3R)-2-Hydroxy-3-{[3-hydroxy-2-(2H3)méthylbenzoyl]amino}-4-(phénylsulfanyl)butyl]-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3R,4aR,8aS)-2-[(2R,3R)-2-Hydroxy-3-{[3-hydroxy-2-(2H3)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,3R)-2-hydroxy-3-[[3-hydroxy-2-(methyl-d3)benzoyl]amino]-4-(phenylthio)butyl]-, (3R,4aR,8aS)- [ACD/Index Name]
1217629-70-3 [RN]
NELFINAVIR-D3

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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