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ChemSpider 2D Image | Ethyl N-[(2-{[(4-{N-[(2-hexanyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate | C34H41N7O5

Ethyl N-[(2-{[(4-{N-[(2-hexanyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate

  • Molecular FormulaC34H41N7O5
  • Average mass627.733 Da
  • Monoisotopic mass627.316895 Da
  • ChemSpider ID30772679

More details:

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

Ethyl N-[(2-{[(4-{N-[(2-hexanyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-[(2-{[(4-{N-[(2-hexanyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninat [German] [ACD/IUPAC Name]
N-[(2-{[(4-{N-[(2-Hexanyloxy)carbonyl]carbamimidoyl}phényl)amino]méthyl}-1-méthyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[2-[[[4-[imino[[[(1-methylpentyl)oxy]carbonyl]amino]methyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester [ACD/Index Name]
(Z)-ethyl 3-(2-((4-(N'-((hexan-2-yloxy)carbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 823.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 451.9±37.1 °C
Index of Refraction: 1.615
Molar Refractivity: 175.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 452.93
ACD/KOC (pH 5.5): 2504.54
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 643.90
ACD/KOC (pH 7.4): 3560.50
Polar Surface Area: 154 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 503.2±7.0 cm3

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