ChemSpider 2D Image | Ethyl {2-[({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)methyl]-1H-benzimidazol-1-yl}acetate | C33H37N5O5

Ethyl {2-[({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)methyl]-1H-benzimidazol-1-yl}acetate

  • Molecular FormulaC33H37N5O5
  • Average mass583.677 Da
  • Monoisotopic mass583.279480 Da
  • ChemSpider ID9300808
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{2-[({[(3S)-2-(2,6-Diméthyl-L-tyrosyl)-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}amino)méthyl]-1H-benzimidazol-1-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Benzimidazole-1-acetic acid, 2-[[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]amino]methyl]-, ethyl ester [ACD/Index Name]
Ethyl {2-[({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)methyl]-1H-benzimidazol-1-yl}acetate [ACD/IUPAC Name]
ethyl {2-[({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}amino)methyl]-1H-benzimidazol-1-yl}acetate
Ethyl-{2-[({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}amino)methyl]-1H-benzimidazol-1-yl}acetat [German] [ACD/IUPAC Name]
CHEMBL197183
ethyl 2-(2-(((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)methyl)-1H-benzo[d]imidazol-1-yl)acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 888.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.6±3.0 kJ/mol
Flash Point: 491.3±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 162.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 5.08
ACD/KOC (pH 5.5): 26.44
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 249.76
ACD/KOC (pH 7.4): 1299.62
Polar Surface Area: 140 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 441.0±7.0 cm3

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