ChemSpider 2D Image | (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamate | C29H40N2O9S

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC29H40N2O9S
  • Average mass592.701 Da
  • Monoisotopic mass592.245422 Da
  • ChemSpider ID128438465

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl-{(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S,3R)-4-[({4-[(1R)-1,2-Dihydroxyéthyl]phényl}sulfonyl)(isobutyl)amino]-3-hydroxy-1-phényl-2-butanyl}carbamate de (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[[[4-[(1R)-1,2-dihydroxyethyl]phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4459766/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 152.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.95
ACD/KOC (pH 5.5): 317.59
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.95
ACD/KOC (pH 7.4): 317.54
Polar Surface Area: 163 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 432.1±5.0 cm3

Click to predict properties on the Chemicalize site


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