ChemSpider 2D Image | 1-{[(Z)-{4-[(8-Bromo-2-{2-[(1-hydroxy-2-methyl-1-propen-1-yl)amino]-1,3-thiazol-4-yl}-7-methoxy-4-quinolinyl)oxy]-1-[(1Z)-2-{[(cyclopentyloxy)carbonyl]amino}-1-hydroxy-3,3-dimethyl-1-buten-1-yl]-2-pyr rolidinylidene}(hydroxy)methyl]amino}-2-vinylcyclopropanecarboxylic acid | C40H49BrN6O9S

1-{[(Z)-{4-[(8-Bromo-2-{2-[(1-hydroxy-2-methyl-1-propen-1-yl)amino]-1,3-thiazol-4-yl}-7-methoxy-4-quinolinyl)oxy]-1-[(1Z)-2-{[(cyclopentyloxy)carbonyl]amino}-1-hydroxy-3,3-dimethyl-1-buten-1-yl]-2-pyr rolidinylidene}(hydroxy)methyl]amino}-2-vinylcyclopropanecarboxylic acid

  • Molecular FormulaC40H49BrN6O9S
  • Average mass869.821 Da
  • Monoisotopic mass868.246521 Da
  • ChemSpider ID95639297

More details:

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

1-{[(Z)-{4-[(8-Brom-2-{2-[(1-hydroxy-2-methyl-1-propen-1-yl)amino]-1,3-thiazol-4-yl}-7-methoxy-4-chinolinyl)oxy]-1-[(1Z)-2-{[(cyclopentyloxy)carbonyl]amino}-1-hydroxy-3,3-dimethyl-1-buten-1-yl]-2-pyrr olidinyliden}(hydroxy)methyl]amino}-2-vinylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-{[(Z)-{4-[(8-Bromo-2-{2-[(1-hydroxy-2-methyl-1-propen-1-yl)amino]-1,3-thiazol-4-yl}-7-methoxy-4-quinolinyl)oxy]-1-[(1Z)-2-{[(cyclopentyloxy)carbonyl]amino}-1-hydroxy-3,3-dimethyl-1-buten-1-yl]-2-pyr rolidinylidene}(hydroxy)methyl]amino}-2-vinylcyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 1-{[(Z)-{4-[(8-bromo-2-{2-[(1-hydroxy-2-méthyl-1-propén-1-yl)amino]-1,3-thiazol-4-yl}-7-méthoxy-4-quinoléinyl)oxy]-1-[(1Z)-2-{[(cyclopentyloxy)carbonyl]amino}-1-hydroxy-3,3-diméthyl-1-butén-1-yl ]-2-pyrrolidinylidène}(hydroxy)méthyl]amino}-2-vinylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-[[(Z)-[4-[[8-bromo-2-[2-[(1-hydroxy-2-methyl-1-propen-1-yl)amino]-4-thiazolyl]-7-methoxy-4-quinolinyl]oxy]-1-[(1Z)-2-[[(cyclopentyloxy)carbonyl]amino]-1-hydroxy-3,3-dime thyl-1-buten-1-yl]-2-pyrrolidinylidene]hydroxymethyl]amino]-2-ethenyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 218.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 64.42
ACD/KOC (pH 5.5): 122.16
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 6.30
ACD/KOC (pH 7.4): 11.94
Polar Surface Area: 236 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 78.6±5.0 dyne/cm
Molar Volume: 572.3±5.0 cm3

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