ChemSpider 2D Image | N-[(3aR,6S,6aS)-1-(N-Methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide | C31H42N4O3

N-[(3aR,6S,6aS)-1-(N-Methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide

  • Molecular FormulaC31H42N4O3
  • Average mass518.690 Da
  • Monoisotopic mass518.325684 Da
  • ChemSpider ID24698454

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Benzeneacetamide, N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]octahydrocyclopenta[b]pyrrol-6-yl]-α-phenyl- [ACD/Index Name]
N-[(3aR,6S,6aS)-1-(N-Methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[(3aR,6S,6aS)-1-(N-Methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[(3aR,6S,6aS)-1-(N-Méthyl-L-alanyl-3-méthyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
Azabicyclooctane scaffold, 14a
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479725/

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

419 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 755.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 410.9±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 150.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 16.53
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 146.80
ACD/KOC (pH 7.4): 834.01
Polar Surface Area: 91 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 444.6±5.0 cm3

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