ChemSpider 2D Image | 5-Amino-7-{(3R,4R)-3-(4-aminophenyl)-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1-pyrrolidinyl}-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid | C29H33F2N5O5

5-Amino-7-{(3R,4R)-3-(4-aminophenyl)-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1-pyrrolidinyl}-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC29H33F2N5O5
  • Average mass569.600 Da
  • Monoisotopic mass569.244995 Da
  • ChemSpider ID8252257

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Quinolinecarboxylic acid, 5-amino-7-[(3R,4R)-3-(4-aminophenyl)-4-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinyl]-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
5-Amino-7-{(3R,4R)-3-(4-aminophenyl)-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1-pyrrolidinyl}-1-cyclopropyl-6,8-difluor-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
5-Amino-7-{(3R,4R)-3-(4-aminophenyl)-4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1-pyrrolidinyl}-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
Acide 5-amino-7-{(3R,4R)-3-(4-aminophényl)-4-[({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]-1-pyrrolidinyl}-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 814.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.6±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 146.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 8.49
ACD/KOC (pH 5.5): 145.59
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 36.45
Polar Surface Area: 151 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 401.9±3.0 cm3

Click to predict properties on the Chemicalize site


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