ChemSpider 2D Image | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-2-hydroxy-1-oxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carb oxamide | C36H55N7O6

(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-2-hydroxy-1-oxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carb oxamide

  • Molecular FormulaC36H55N7O6
  • Average mass681.865 Da
  • Monoisotopic mass681.421387 Da
  • ChemSpider ID32689566

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-2-hydroxy-1-oxo-3-hexanyl]octahydrocyclopenta[c]pyrrol-1-carbo xamid [German] [ACD/IUPAC Name]
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-2-hydroxy-1-oxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carb oxamide [ACD/IUPAC Name]
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acétyl}amino)-3,3-diméthylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-2-hydroxy-1-oxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carb oxamide [French] [ACD/IUPAC Name]
(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide
(1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((3R)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide
402959-36-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1006.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.0±3.0 kJ/mol
Flash Point: 562.8±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 182.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.92
ACD/KOC (pH 5.5): 2368.63
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.91
ACD/KOC (pH 7.4): 2368.57
Polar Surface Area: 183 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 543.1±5.0 cm3

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