ChemSpider 2D Image | Methyl (3bR,4R,6aR)-5-benzoyl-2-(dimethylcarbamoyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-(4-methoxybenzyl)-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-2-(dimethylcarbamoyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-(4-methoxybenzyl)-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 ID2497674

  • 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-2-(diméthylcarbamoyl)-1-[(1,5-diméthyl-1H-pyrazol-3-yl)méthyl]-4-(4-méthoxybenzyl)-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]-1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-3b,4,5,6,6a,7-hexahydro-4-[(4-methoxyphenyl)methyl]-, methyl este r, (3bR,4R,6aR)- [ACD/Index Name]
Methyl (3bR,4R,6aR)-5-benzoyl-2-(dimethylcarbamoyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-(4-methoxybenzyl)-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-2-(dimethylcarbamoyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-(4-methoxybenzyl)-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_000036 [DBID]
NCGC00074448-01 [DBID]
SDCCGMLS-0090993.P001 [DBID]
UPCMLD02ASTW001096 [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: 781.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 426.5±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 172.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.37
ACD/KOC (pH 5.5): 1034.98
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.38
ACD/KOC (pH 7.4): 1035.09
Polar Surface Area: 99 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 476.6±7.0 cm3

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