ChemSpider 2D Image | N-(4-Acetylphenyl)-Nalpha-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-bromo-4-[(carboxyoxy)(phenyl)methyl]-L-phenylalaninamide | C33H36BrN3O6

N-(4-Acetylphenyl)-Nα-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-bromo-4-[(carboxyoxy)(phenyl)methyl]-L-phenylalaninamide

  • Molecular FormulaC33H36BrN3O6
  • Average mass650.559 Da
  • Monoisotopic mass649.178711 Da
  • ChemSpider ID169009
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

Benzenepropanamide, N-(4-acetylphenyl)-α-[[[4-(aminomethyl)cyclohexyl]carbonyl]amino]-3-bromo-4-[(carboxyoxy)phenylmethyl]-, (αS)- [ACD/Index Name]
N-(4-Acetylphenyl)-Nα-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-brom-4-[(carboxyoxy)(phenyl)methyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-Nα-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-bromo-4-[(carboxyoxy)(phenyl)methyl]-L-phenylalaninamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-Nα-{[4-(aminométhyl)cyclohexyl]carbonyl}-3-bromo-4-[(carboxyoxy)(phényl)méthyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
{4-[(2S)-2-[(4-ACETYLPHENYL)CARBAMOYL]-2-{[4-(AMINOMETHYL)CYCLOHEXYL]FORMAMIDO}ETHYL]-2-BROMOPHENYL}(PHENYL)METHYL HYDROGEN CARBONATE
109378-49-6 [RN]
4-Aminomethylcyclohexanecarbonyl-O-2-bromobenzyloxycarbonyltyrosine 4-acetylanilide
H-Tra-tyr(2-Br-Z)-4-acetylanilide
trans-4-(Aminomethyl)cyclohexanecarbonyl-O-(2-bromobenzyloxycarbonyl)tyrosine 4-acetylanilide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 166.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 5.24
ACD/KOC (pH 5.5): 22.17
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 5.26
ACD/KOC (pH 7.4): 22.24
Polar Surface Area: 148 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 471.7±3.0 cm3

Click to predict properties on the Chemicalize site






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