ChemSpider 2D Image | 6-{[(2S,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-2-methyl-3-oxo-2-morpholinyl]methyl}nicotinic acid | C33H36Cl2N2O6S

6-{[(2S,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-2-methyl-3-oxo-2-morpholinyl]methyl}nicotinic acid

  • Molecular FormulaC33H36Cl2N2O6S
  • Average mass659.620 Da
  • Monoisotopic mass658.167114 Da
  • ChemSpider ID34237565

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-Pyridinecarboxylic acid, 6-[[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[(1,1-dimethylethyl)sulfonyl]ethyl]-2-methyl-3-oxo-2-morpholinyl]methyl]- [ACD/Index Name]
6-{[(2s,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-2-Methyl-3-Oxomorpholin-2-Yl]methyl}pyridine-3-Carboxylic Acid
6-{[(2S,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-2-methyl-3-oxo-2-morpholinyl]methyl}nicotinic acid [ACD/IUPAC Name]
6-{[(2S,5R,6R)-6-(3-Chlorphenyl)-5-(4-chlorphenyl)-4-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-2-methyl-3-oxo-2-morpholinyl]methyl}nicotinsäure [German] [ACD/IUPAC Name]
Acide 6-{[(2S,5R,6R)-6-(3-chlorophényl)-5-(4-chlorophényl)-4-{(1S)-1-cyclopropyl-2-[(2-méthyl-2-propanyl)sulfonyl]éthyl}-2-méthyl-3-oxo-2-morpholinyl]méthyl}nicotinique [French] [ACD/IUPAC Name]
2U1

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

Density: 1.4±0.1 g/cm3
Boiling Point: 822.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 451.2±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 316.78
ACD/KOC (pH 5.5): 593.42
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 24.66
ACD/KOC (pH 7.4): 46.20
Polar Surface Area: 122 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 488.3±3.0 cm3

Click to predict properties on the Chemicalize site


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