ChemSpider 2D Image | 5-(5-{[(Ethylcarbamoyl)amino]methyl}-2-{[(3R)-3-methyl-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-N-(4-hydroxyphenyl)-N,1,2-trimethyl-1H-pyrrole-3-carboxamide | C35H39N5O4

5-(5-{[(Ethylcarbamoyl)amino]methyl}-2-{[(3R)-3-methyl-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-N-(4-hydroxyphenyl)-N,1,2-trimethyl-1H-pyrrole-3-carboxamide

  • Molecular FormulaC35H39N5O4
  • Average mass593.715 Da
  • Monoisotopic mass593.300232 Da
  • ChemSpider ID58889383

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrrole-3-carboxamide, 5-[2-[[(3R)-3,4-dihydro-3-methyl-2(1H)-isoquinolinyl]carbonyl]-5-[[[(ethylamino)carbonyl]amino]methyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethyl- [ACD/Index Name]
5-(5-{[(Ethylcarbamoyl)amino]methyl}-2-{[(3R)-3-methyl-3,4-dihydro-2(1H)-isochinolinyl]carbonyl}phenyl)-N-(4-hydroxyphenyl)-N,1,2-trimethyl-1H-pyrrol-3-carboxamid [German] [ACD/IUPAC Name]
5-(5-{[(Éthylcarbamoyl)amino]méthyl}-2-{[(3R)-3-méthyl-3,4-dihydro-2(1H)-isoquinoléinyl]carbonyl}phényl)-N-(4-hydroxyphényl)-N,1,2-triméthyl-1H-pyrrole-3-carboxamide [French] [ACD/IUPAC Name]
5-(5-{[(Ethylcarbamoyl)amino]methyl}-2-{[(3R)-3-methyl-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-N-(4-hydroxyphenyl)-N,1,2-trimethyl-1H-pyrrole-3-carboxamide [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 886.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.2±3.0 kJ/mol
Flash Point: 489.8±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 171.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.39
ACD/KOC (pH 5.5): 3619.04
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.34
ACD/KOC (pH 7.4): 3607.71
Polar Surface Area: 107 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 478.9±7.0 cm3

Click to predict properties on the Chemicalize site


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