ChemSpider 2D Image | Methyl 4-{[(N-{[4-(aminomethyl)cyclohexyl]carbonyl}-O-{[(2-bromobenzyl)oxy]carbonyl}-L-tyrosyl)amino]methyl}cyclohexanecarboxylate | C34H44BrN3O7

Methyl 4-{[(N-{[4-(aminomethyl)cyclohexyl]carbonyl}-O-{[(2-bromobenzyl)oxy]carbonyl}-L-tyrosyl)amino]methyl}cyclohexanecarboxylate

  • Molecular FormulaC34H44BrN3O7
  • Average mass686.633 Da
  • Monoisotopic mass685.236267 Da
  • ChemSpider ID9017889

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

4-{[(N-{[4-(Aminométhyl)cyclohexyl]carbonyl}-O-{[(2-bromobenzyl)oxy]carbonyl}-L-tyrosyl)amino]méthyl}cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[(2S)-2-[[[4-(aminomethyl)cyclohexyl]carbonyl]amino]-3-[4-[[[(2-bromophenyl)methoxy]carbonyl]oxy]phenyl]-1-oxopropyl]amino]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(N-{[4-(aminomethyl)cyclohexyl]carbonyl}-O-{[(2-bromobenzyl)oxy]carbonyl}-L-tyrosyl)amino]methyl}cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-4-{[(N-{[4-(aminomethyl)cyclohexyl]carbonyl}-O-{[(2-brombenzyl)oxy]carbonyl}-L-tyrosyl)amino]methyl}cyclohexancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 861.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 474.8±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 172.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 9.54
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 25.11
Polar Surface Area: 146 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 528.8±3.0 cm3

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