ChemSpider 2D Image | Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-2-(dimethylcarbamoyl)-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate | C33H37N5O5

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

  • Molecular FormulaC33H37N5O5
  • Average mass583.677 Da
  • Monoisotopic mass583.279480 Da
  • ChemSpider ID2497668

  • 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-2-(diméthylcarbamoyl)-1-[2-(5-oxo-1-imidazolidinyl)éthyl]-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-2-[(dimethylamino)carbonyl]-3b,4,5,6,6a,7-hexahydro-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-4-(phenylmethyl)-, methyl ester, (3bR,4R,6aR)- [ACD/Index Name]
Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-2-(dimethylcarbamoyl)-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-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-2-(dimethylcarbamoyl)-1-[2-(5-oxo-1-imidazolidinyl)ethyl]-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_000252 [DBID]
NCGC00074586-01 [DBID]
UPCMLD02ASTW001076 [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: 802.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 439.3±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 163.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 98.76
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.87
ACD/KOC (pH 7.4): 108.11
Polar Surface Area: 104 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 438.0±7.0 cm3

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