ChemSpider 2D Image | Isopropyl [3-acetyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-2,6-dimethyl-4-propyl-1(4H)-pyridinyl]acetate | C31H45N3O5

Isopropyl [3-acetyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-2,6-dimethyl-4-propyl-1(4H)-pyridinyl]acetate

  • Molecular FormulaC31H45N3O5
  • Average mass539.706 Da
  • Monoisotopic mass539.335938 Da
  • ChemSpider ID24750122

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

[3-Acétyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phényl-2-butanyl]carbamoyl}-2,6-diméthyl-4-propyl-1(4H)-pyridinyl]acétate d'isopropyle [French] [ACD/IUPAC Name]
1(4H)-Pyridineacetic acid, 3-acetyl-5-[[[(1S,2R)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,6-dimethyl-4-propyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [3-acetyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-2,6-dimethyl-4-propyl-1(4H)-pyridinyl]acetate [ACD/IUPAC Name]
Isopropyl-[3-acetyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-2,6-dimethyl-4-propyl-1(4H)-pyridinyl]acetat [German] [ACD/IUPAC Name]
Isopropyl 2-(3-acetyl-5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamoyl)-2,6-dimethyl-4-propylpyridin-1(4H)-yl)acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 402.7±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 152.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 12.25
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 119.43
ACD/KOC (pH 7.4): 601.46
Polar Surface Area: 108 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 463.6±5.0 cm3

Click to predict properties on the Chemicalize site


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