ChemSpider 2D Image | N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl}-3-[1-(methylsulfonyl)-1,2,5,6-tetrahydro-3-pyridinyl]-L-alanine | C28H27Cl2N3O7S

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

  • Molecular FormulaC28H27Cl2N3O7S
  • Average mass620.501 Da
  • Monoisotopic mass619.094666 Da
  • ChemSpider ID10138742

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Pyridinepropanoic acid, α-[[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]amino]-1,2,5,6-tetrahydro-1-(methylsulfonyl)-, (αS)- [ACD/Index Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichlor-1,2,3,4-tetrahydro-6-isochinolinyl]carbonyl}-3-[1-(methylsulfonyl)-1,2,5,6-tetrahydro-3-pyridinyl]-L-alanin [German] [ACD/IUPAC Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tétrahydro-6-isoquinoléinyl]carbonyl}-3-[1-(méthylsulfonyl)-1,2,5,6-tétrahydro-3-pyridinyl]-L-alanine [French] [ACD/IUPAC Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl}-3-[1-(methylsulfonyl)-1,2,5,6-tetrahydro-3-pyridinyl]-L-alanine [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 153.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.93
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 397.1±5.0 cm3

Click to predict properties on the Chemicalize site


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