ChemSpider 2D Image | (3aS,5R,6aR)-Hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]-1-phenyl-2-butanyl}carbamate | C29H40N2O7S

(3aS,5R,6aR)-Hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC29H40N2O7S
  • Average mass560.702 Da
  • Monoisotopic mass560.255615 Da
  • ChemSpider ID7826904

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aS,5R,6aR)-Hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(3aS,5R,6aR)-Hexahydro-2H-cyclopenta[b]furan-5-yl-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(isobutyl)amino]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S,3R)-3-Hydroxy-4-[{[4-(hydroxyméthyl)phényl]sulfonyl}(isobutyl)amino]-1-phényl-2-butanyl}carbamate de (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[[[4-(hydroxymethyl)phenyl]sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ester [ACD/Index Name]
N-s-butyl-N-[(2R,3S)-3-({[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide
(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl (2S,3R)-3-hydroxy-4-(4-(hydroxymethyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate
(3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE
(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate
(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
GRL
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  • Miscellaneous

    • Chemical Class:

      An <element>N</element>,<element>N</element>-disubstituted toluene-<ital>p</ital>-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subun its. ChEBI CHEBI:46414
      An N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subun; its. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46414
      An N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. ChEBI CHEBI:46414

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: 1.612
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 967.58
ACD/KOC (pH 5.5): 4772.59
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 967.50
ACD/KOC (pH 7.4): 4772.21
Polar Surface Area: 134 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 428.4±5.0 cm3

Click to predict properties on the Chemicalize site


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