ChemSpider 2D Image | Isopropyl {(2S)-1-[(1S,3aR,6aS)-1-[(1,2-dioxo-1-{[(1S)-1-phenylethyl]amino}-3-hexanyl)carbamoyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxo-2-butanyl}carbamate | C32H48N4O6

Isopropyl {(2S)-1-[(1S,3aR,6aS)-1-[(1,2-dioxo-1-{[(1S)-1-phenylethyl]amino}-3-hexanyl)carbamoyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC32H48N4O6
  • Average mass584.747 Da
  • Monoisotopic mass584.357361 Da
  • ChemSpider ID23178416

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

{(2S)-1-[(1S,3aR,6aS)-1-[(1,2-Dioxo-1-{[(1S)-1-phényléthyl]amino}-3-hexanyl)carbamoyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-diméthyl-1-oxo-2-butanyl}carbamate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl {(2S)-1-[(1S,3aR,6aS)-1-[(1,2-dioxo-1-{[(1S)-1-phenylethyl]amino}-3-hexanyl)carbamoyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
Isopropyl-{(2S)-1-[(1S,3aR,6aS)-1-[(1,2-dioxo-1-{[(1S)-1-phenylethyl]amino}-3-hexanyl)carbamoyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
propan-2-yl {(2S)-1-[(1S,3aR,6aS)-1-[(1,2-dioxo-1-{[(1S)-1-phenylethyl]amino}hexan-3-yl)carbamoyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
((S)-2,2-Dimethyl-1-{(1S,3aR,6aS)-1-[1-((S)-1-phenyl-ethylaminooxalyl)-butylcarbamoyl]-hexahydro-cyclopenta[c]pyrrole-2-carbonyl}-propyl)-carbamic acid isopropyl ester
CHEMBL328530
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL328530/

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: 1.534
Molar Refractivity: 158.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1127.82
ACD/KOC (pH 5.5): 5325.88
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1127.56
ACD/KOC (pH 7.4): 5324.68
Polar Surface Area: 134 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 510.9±3.0 cm3

Click to predict properties on the Chemicalize site


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