ChemSpider 2D Image | (3R)-4-[4-{4-[2-(1H-Benzimidazol-2-ylamino)ethyl]-1-piperidinyl}-5-methyl-2-oxo-1(2H)-pyrimidinyl]-3-{[(benzyloxy)carbonyl]amino}butanoic acid | C31H37N7O5

(3R)-4-[4-{4-[2-(1H-Benzimidazol-2-ylamino)ethyl]-1-piperidinyl}-5-methyl-2-oxo-1(2H)-pyrimidinyl]-3-{[(benzyloxy)carbonyl]amino}butanoic acid

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID23141153

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-4-[4-{4-[2-(1H-Benzimidazol-2-ylamino)ethyl]-1-piperidinyl}-5-methyl-2-oxo-1(2H)-pyrimidinyl]-3-{[(benzyloxy)carbonyl]amino}butanoic acid [ACD/IUPAC Name]
(3R)-4-[4-{4-[2-(1H-Benzimidazol-2-ylamino)ethyl]-1-piperidinyl}-5-methyl-2-oxo-1(2H)-pyrimidinyl]-3-{[(benzyloxy)carbonyl]amino}butansäure [German] [ACD/IUPAC Name]
1(2H)-Pyrimidinebutanoic acid, 4-[4-[2-(1H-benzimidazol-2-ylamino)ethyl]-1-piperidinyl]-5-methyl-2-oxo-β-[[(phenylmethoxy)carbonyl]amino]-, (βR)- [ACD/Index Name]
Acide (3R)-4-[4-{4-[2-(1H-benzimidazol-2-ylamino)éthyl]-1-pipéridinyl}-5-méthyl-2-oxo-1(2H)-pyrimidinyl]-3-{[(benzyloxy)carbonyl]amino}butanoïque [French] [ACD/IUPAC Name]
(R)-4-(4-{4-[2-(1H-Benzoimidazol-2-ylamino)-ethyl]-piperidin-1-yl}-5-methyl-2-oxo-2H-pyrimidin-1-yl)-3-benzyloxycarbonylamino-butyric acid
CHEMBL44982

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 160.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.24
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.88
Polar Surface Area: 152 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 427.9±7.0 cm3

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