ChemSpider 2D Image | 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID | C32H33N3O6

4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID

  • Molecular FormulaC32H33N3O6
  • Average mass555.621 Da
  • Monoisotopic mass555.236938 Da
  • ChemSpider ID4449823

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(2S)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-formylbenzoesäure [German] [ACD/IUPAC Name]
4-[(2S)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-formylbenzoic acid [ACD/IUPAC Name]
4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID
Acide 4-[(2S)-2-acétamido-3-{[(3S)-1-(4-biphénylylméthyl)-2-oxo-3-azépanyl]amino}-3-oxopropyl]-2-formylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2S)-2-(acetylamino)-3-[[(3S)-1-([1,1'-biphenyl]-4-ylmethyl)hexahydro-2-oxo-1H-azepin-3-yl]amino]-3-oxopropyl]-2-formyl- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL358866/
RU82197

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

Density: 1.3±0.1 g/cm3
Boiling Point: 923.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.8±3.0 kJ/mol
Flash Point: 512.5±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 22.11
ACD/KOC (pH 5.5): 170.07
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 133 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 420.6±5.0 cm3

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