ChemSpider 2D Image | Methyl 4-{(2E,4R)-1-{[(benzyloxy)carbonyl]amino}-5-[(4-biphenylylmethyl)amino]-2,4-dimethyl-5-oxo-2-penten-1-yl}benzoate | C36H36N2O5

Methyl 4-{(2E,4R)-1-{[(benzyloxy)carbonyl]amino}-5-[(4-biphenylylmethyl)amino]-2,4-dimethyl-5-oxo-2-penten-1-yl}benzoate

  • Molecular FormulaC36H36N2O5
  • Average mass576.681 Da
  • Monoisotopic mass576.262451 Da
  • ChemSpider ID4573313

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-{(2E,4R)-1-{[(Benzyloxy)carbonyl]amino}-5-[(4-biphénylylméthyl)amino]-2,4-diméthyl-5-oxo-2-pentén-1-yl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2E,4R)-5-[([1,1'-biphenyl]-4-ylmethyl)amino]-2,4-dimethyl-5-oxo-1-[[(phenylmethoxy)carbonyl]amino]-2-penten-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-{(2E,4R)-1-{[(benzyloxy)carbonyl]amino}-5-[(4-biphenylylmethyl)amino]-2,4-dimethyl-5-oxo-2-penten-1-yl}benzoate [ACD/IUPAC Name]
Methyl-4-{(2E,4R)-1-{[(benzyloxy)carbonyl]amino}-5-[(4-biphenylylmethyl)amino]-2,4-dimethyl-5-oxo-2-penten-1-yl}benzoat [German] [ACD/IUPAC Name]

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

SDCCGMLS-0091159.P001 [DBID]
UPCMLD05ADMT002072 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 787.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 430.1±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 167.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 98886.88
ACD/KOC (pH 5.5): 130947.98
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 98869.61
ACD/KOC (pH 7.4): 130925.13
Polar Surface Area: 94 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 491.7±3.0 cm3

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