ChemSpider 2D Image | (2-{[(1-{1-[(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}-3-pyridinyl)methyl beta-alaninate | C35H35F2N8O5S

(2-{[(1-{1-[(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}-3-pyridinyl)methyl β-alaninate

  • Molecular FormulaC35H35F2N8O5S
  • Average mass717.764 Da
  • Monoisotopic mass717.241394 Da
  • ChemSpider ID9896569

  • Charge - Charge

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2-{[(1-{1-[(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}-3-pyridinyl)methyl β-alaninate [ACD/IUPAC Name]
(2-{[(1-{1-[(2R,3R)-3-[4-(4-Cyanphenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorphenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}-3-pyridinyl)methyl-β-alaninat [German] [ACD/IUPAC Name]
β-Alaninate de (2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophényl)-1,3-thiazol-2-yl]-2-(2,5-difluorophényl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}éthoxy)carbonyl](méthyl)amino}-3-pyridinyl)méthyle [French] [ACD/IUPAC Name]
β-Alanine, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 202 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement