ChemSpider 2D Image | 2-(2-{[(4-{[({[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}acetyl)amino]methyl}phenyl)amino]methyl}-6-methoxyphenoxy)nicotinic acid | C33H41N3O6

2-(2-{[(4-{[({[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}acetyl)amino]methyl}phenyl)amino]methyl}-6-methoxyphenoxy)nicotinic acid

  • Molecular FormulaC33H41N3O6
  • Average mass575.695 Da
  • Monoisotopic mass575.299561 Da
  • ChemSpider ID8252390

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-(2-{[(4-{[({[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}acetyl)amino]methyl}phenyl)amino]methyl}-6-methoxyphenoxy)nicotinic acid [ACD/IUPAC Name]
2-(2-{[(4-{[({[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}acetyl)amino]methyl}phenyl)amino]methyl}-6-methoxyphenoxy)nicotinsäure [German] [ACD/IUPAC Name]
2-(2-methoxy-6-{[(4-{[({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetyl)amino]methyl}phenyl)amino]methyl}phenoxy)pyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 2-[2-methoxy-6-[[[4-[[[2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]acetyl]amino]methyl]phenyl]amino]methyl]phenoxy]- [ACD/Index Name]
Acide 2-(2-{[(4-{[(2-{[(1R,2S,5R)-2-isopropyl-5-méthylcyclohexyl]oxy}acétyl)amino]méthyl}phényl)amino]méthyl}-6-méthoxyphénoxy)nicotinique [French] [ACD/IUPAC Name]
2-{2-[(4-{[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-methyl}-phenylamino)-methyl]-6-methoxy-phenoxy}-nicotinic acid
CHEMBL111847

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.8±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 160.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 16.36
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 5.57
Polar Surface Area: 119 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 467.5±5.0 cm3

Click to predict properties on the Chemicalize site


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