ChemSpider 2D Image | Isopropyl [3-acetyl-5-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}carbamoyl)-2,4-dimethyl-1(4H)-pyridinyl]acetate | C33H43N3O6

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

  • Molecular FormulaC33H43N3O6
  • Average mass577.711 Da
  • Monoisotopic mass577.315186 Da
  • ChemSpider ID24750133

  • 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)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}carbamoyl)-2,4-diméthyl-1(4H)-pyridinyl]acétate d'isopropyle [French] [ACD/IUPAC Name]
1(4H)-Pyridineacetic acid, 3-acetyl-5-[[[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]amino]carbonyl]-2,4-dimethyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [3-acetyl-5-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}carbamoyl)-2,4-dimethyl-1(4H)-pyridinyl]acetate [ACD/IUPAC Name]
Isopropyl-[3-acetyl-5-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}carbamoyl)-2,4-dimethyl-1(4H)-pyridinyl]acetat [German] [ACD/IUPAC Name]
Isopropyl 2-(3-acetyl-5-((2S,3R)-3-hydroxy-4-(3-methoxybenzylamino)-1-phenylbutan-2-ylcarbamoyl)-2,4-dimethylpyridin-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: 783.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.4±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 161.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 8.32
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 69.63
ACD/KOC (pH 7.4): 351.19
Polar Surface Area: 117 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 498.8±3.0 cm3

Click to predict properties on the Chemicalize site


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