ChemSpider 2D Image | {4-[(1Z)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxo-1-propen-1-yl]-2-formylphenyl}acetic acid | C33H33N3O6

{4-[(1Z)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxo-1-propen-1-yl]-2-formylphenyl}acetic acid

  • Molecular FormulaC33H33N3O6
  • Average mass567.632 Da
  • Monoisotopic mass567.236938 Da
  • ChemSpider ID4449905

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPHENYL]ACETIC ACID
{4-[(1Z)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxo-1-propen-1-yl]-2-formylphenyl}acetic acid [ACD/IUPAC Name]
{4-[(1Z)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxo-1-propen-1-yl]-2-formylphenyl}essigsäure [German] [ACD/IUPAC Name]
Acide {4-[(1Z)-2-acétamido-3-{[(3S)-1-(4-biphénylylméthyl)-2-oxo-3-azépanyl]amino}-3-oxo-1-propén-1-yl]-2-formylphényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[(1Z)-2-(acetylamino)-3-[[(3S)-1-([1,1'-biphenyl]-4-ylmethyl)hexahydro-2-oxo-1H-azepin-3-yl]amino]-3-oxo-1-propen-1-yl]-2-formyl- [ACD/Index Name]
6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE
6NP
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL356002/
RU82129

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

Density: 1.3±0.1 g/cm3
Boiling Point: 934.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.5±3.0 kJ/mol
Flash Point: 519.2±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 156.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 50.97
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 429.2±5.0 cm3

Click to predict properties on the Chemicalize site


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