ChemSpider 2D Image | 4-[(4-{[(11aS)-7,11-Dimethoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butanoyl)amino]-N-(5-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1 H-pyrrole-2-carboxamide | C35H48N8O7

4-[(4-{[(11aS)-7,11-Dimethoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butanoyl)amino]-N-(5-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1 H-pyrrole-2-carboxamide

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID8780043

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1H-Pyrrole-2-carboxamide, N-[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-4-[[4-[[(11aS)-2,3,5,10,11,11a-hexahydro-7,11-dimethoxy-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-y l]oxy]-1-oxobutyl]amino]-1-methyl- [ACD/Index Name]
4-[(4-{[(11aS)-7,11-Dimethoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butanoyl)amino]-N-(5-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1 H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-[(4-{[(11aS)-7,11-Dimethoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butanoyl)amino]-N-(5-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1 H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-[(4-{[(11aS)-7,11-Diméthoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-8-yl]oxy}butanoyl)amino]-N-(5-{[3-(diméthylamino)propyl]carbamoyl}-1-méthyl-1H-pyrrol-3-yl)-1-méthyl-1 H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 903.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±3.0 kJ/mol
Flash Point: 500.5±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 185.6±0.5 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 517.3±7.0 cm3

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