ChemSpider 2D Image | Ethyl (2R)-2-[(4-{[(2-ethyl-6-oxo-4-phenyl-1(6H)-pyrimidinyl)acetyl](heptyl)amino}phenyl)sulfanyl]-4-methylpentanoate | C35H47N3O4S

Ethyl (2R)-2-[(4-{[(2-ethyl-6-oxo-4-phenyl-1(6H)-pyrimidinyl)acetyl](heptyl)amino}phenyl)sulfanyl]-4-methylpentanoate

  • Molecular FormulaC35H47N3O4S
  • Average mass605.830 Da
  • Monoisotopic mass605.328735 Da
  • ChemSpider ID8297106

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[(4-{[2-(2-Éthyl-6-oxo-4-phényl-1(6H)-pyrimidinyl)acétyl](heptyl)amino}phényl)sulfanyl]-4-méthylpentanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2R)-2-[(4-{[(2-ethyl-6-oxo-4-phenyl-1(6H)-pyrimidinyl)acetyl](heptyl)amino}phenyl)sulfanyl]-4-methylpentanoate [ACD/IUPAC Name]
Ethyl-(2R)-2-[(4-{[(2-ethyl-6-oxo-4-phenyl-1(6H)-pyrimidinyl)acetyl](heptyl)amino}phenyl)sulfanyl]-4-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-[[4-[[2-(2-ethyl-6-oxo-4-phenyl-1(6H)-pyrimidinyl)acetyl]heptylamino]phenyl]thio]-4-methyl-, ethyl ester, (2R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 708.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.2±35.7 °C
Index of Refraction: 1.568
Molar Refractivity: 178.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 277405.00
ACD/KOC (pH 5.5): 274002.88
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 277405.59
ACD/KOC (pH 7.4): 274003.47
Polar Surface Area: 105 Å2
Polarizability: 70.6±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 544.2±7.0 cm3

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