ChemSpider 2D Image | N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl}-3-(methylsulfonyl)-D-phenylalanine | C29H24Cl2N2O7S

N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl}-3-(methylsulfonyl)-D-phenylalanine

  • Molecular FormulaC29H24Cl2N2O7S
  • Average mass615.481 Da
  • Monoisotopic mass614.068115 Da
  • ChemSpider ID67158507

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)- [ACD/Index Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichlor-1,2,3,4-tetrahydro-6-isochinolinyl]carbonyl}-3-(methylsulfonyl)-D-phenylalanin [German] [ACD/IUPAC Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tétrahydro-6-isoquinoléinyl]carbonyl}-3-(méthylsulfonyl)-D-phénylalanine [French] [ACD/IUPAC Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl}-3-(methylsulfonyl)-D-phenylalanine [ACD/IUPAC Name]
(2R)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid
(2R)-2-{[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl]formamido}-3-(3-methanesulfonylphenyl)propanoic acid
2271299-08-0 [RN]
Lifitegrast [INN] [USAN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 811.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 444.8±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 153.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.59
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 416.0±3.0 cm3

Click to predict properties on the Chemicalize site


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