ChemSpider 2D Image | (3S,4aS,8aS)-2-{3-Hydroxy-4-[isobutyl(phenylsulfonyl)amino]butyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C28H47N3O4S

(3S,4aS,8aS)-2-{3-Hydroxy-4-[isobutyl(phenylsulfonyl)amino]butyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC28H47N3O4S
  • Average mass521.755 Da
  • Monoisotopic mass521.328735 Da
  • ChemSpider ID422307

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3S,4aS,8aS)-2-{3-Hydroxy-4-[isobutyl(phenylsulfonyl)amino]butyl}-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-{3-Hydroxy-4-[isobutyl(phénylsulfonyl)amino]butyl}-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-{3-Hydroxy-4-[isobutyl(phenylsulfonyl)amino]butyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[3-hydroxy-4-[(2-methylpropyl)(phenylsulfonyl)amino]butyl]-, (3S,4aS,8aS)- [ACD/Index Name]
((3S)-4-Aza-4-{3-hydroxy-4-[(2-methylpropyl)(phenylsulfonyl)amino]butyl}bicyclo[4.4.0]dec-3-yl)-N-(tert-butyl)carboxamide

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

AIDS096691 [DBID]
AIDS-096691 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 113.56
ACD/KOC (pH 5.5): 499.38
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1260.64
ACD/KOC (pH 7.4): 5543.85
Polar Surface Area: 98 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 467.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement