ChemSpider 2D Image | (5aR)-Tetrahydro-5aH-cyclopenta[f][1,3,5]trioxepin-7-yl [(2S,3R)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}-1-phenyl-2-butanyl]carbamate | C29H40N2O9S

(5aR)-Tetrahydro-5aH-cyclopenta[f][1,3,5]trioxepin-7-yl [(2S,3R)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC29H40N2O9S
  • Average mass592.701 Da
  • Monoisotopic mass592.245422 Da
  • ChemSpider ID34952218

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(5aR)-Tetrahydro-5aH-cyclopenta[f][1,3,5]trioxepin-7-yl [(2S,3R)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
(5aR)-Tetrahydro-5aH-cyclopenta[f][1,3,5]trioxepin-7-yl-[(2S,3R)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
[(2S,3R)-3-Hydroxy-4-{isobutyl[(4-méthoxyphényl)sulfonyl]amino}-1-phényl-2-butanyl]carbamate de (5aR)-tétrahydro-5aH-cyclopenta[f][1,3,5]trioxépin-7-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, (5aR)-tetrahydro-6H-cyclopenta[f]-1,3,5-trioxepin-7-yl ester [ACD/Index Name]
US8501961, 128

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 544.42
ACD/KOC (pH 5.5): 3162.18
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.37
ACD/KOC (pH 7.4): 3161.85
Polar Surface Area: 141 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 449.0±5.0 cm3

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