ChemSpider 2D Image | (1S,3aR,6aS)-N-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carboxamid e | C36H53N7O6

(1S,3aR,6aS)-N-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carboxamid e

  • Molecular FormulaC36H53N7O6
  • Average mass679.849 Da
  • Monoisotopic mass679.405762 Da
  • ChemSpider ID28190765

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3aR,6aS)-N-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrol-1-carboxamid [German] [ACD/IUPAC Name]
(1S,3aR,6aS)-N-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carboxamid e [ACD/IUPAC Name]
(1S,3aR,6aS)-N-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acétyl}amino)-3,3-diméthylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carboxamid e [French] [ACD/IUPAC Name]
Cyclopenta[c]pyrrole-1-carboxamide, N-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]-N-[(1S)-1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]octahydro-, (1S,3aR,6aS)- [ACD/Index Name]
(1S,3aR,6aS)-(2S)- 2-Cyclohexyl -N-(pyrazinylcarbonyl)glycyl -3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta[c]pyrrole-1-carboxamide
(1S,3aR,6aS)-N-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide

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

VX-950 [DBID]

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: 1.584
Molar Refractivity: 181.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 27.12
Polar Surface Area: 180 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 542.0±5.0 cm3

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