ChemSpider 2D Image | Benzyl 5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate | C34H43N3O6

Benzyl 5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC34H43N3O6
  • Average mass589.722 Da
  • Monoisotopic mass589.315186 Da
  • ChemSpider ID24750130

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1(4H)-Pyridineacetic acid, 5-[[[(1S,2R)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,4-dimethyl-3-[(phenylmethoxy)carbonyl]-, 1-methylethyl ester [ACD/Index Name]
5-{[(2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phényl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoéthyl)-2,4-diméthyl-1,4-dihydro-3-pyridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Benzyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-2,4-dimethyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
Benzyl 5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamoyl)-1-(2-isopropoxy-2-oxoethyl)-2,4-dimethyl-1,4-dihydropyridine-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 779.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 425.1±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 3.60
ACD/KOC (pH 5.5): 16.22
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 176.67
ACD/KOC (pH 7.4): 796.63
Polar Surface Area: 117 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 479.6±5.0 cm3

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