ChemSpider 2D Image | Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate | C35H39N5O5

Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID2497666

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3bR,4R,6aR)-5-Benzoyl-4-benzyl-1-[2-(5-oxo-1-imidazolidinyl)éthyl]-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclopenta[1,2-b:3,4-c']dipyrrole-4-carboxylic acid, 5-benzoyl-3b,4,5,6,6a,7-hexahydro-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-4-(phenylmethyl)-2-(1-pyrrolidinylcarbonyl)-, methyl ester, (3bR,4R,6aR)- [ACD/Index Name]
Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate [ACD/IUPAC Name]
Methyl-(3bR,4R,6aR)-5-benzoyl-4-benzyl-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrol-4-carboxylat [German] [ACD/IUPAC Name]

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

CMLD1_000232 [DBID]
NCGC00074596-01 [DBID]
UPCMLD02ASTW001072 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 824.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 452.3±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 170.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.85
ACD/KOC (pH 5.5): 148.23
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.60
ACD/KOC (pH 7.4): 162.28
Polar Surface Area: 104 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 443.2±7.0 cm3

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