ChemSpider 2D Image | 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID | C33H35N3O7

5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID

  • Molecular FormulaC33H35N3O7
  • Average mass585.647 Da
  • Monoisotopic mass585.247498 Da
  • ChemSpider ID394587

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5-[(2S)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-(carboxymethyl)benzoesäure [German] [ACD/IUPAC Name]
5-[(2S)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-(carboxymethyl)benzoic acid [ACD/IUPAC Name]
5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID
Acide 5-[(2S)-2-acétamido-3-{[(3S)-1-(4-biphénylylméthyl)-2-oxo-3-azépanyl]amino}-3-oxopropyl]-2-(carboxyméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[(2S)-2-(acetylamino)-3-[[(3S)-1-([1,1'-biphenyl]-4-ylmethyl)hexahydro-2-oxo-1H-azepin-3-yl]amino]-3-oxopropyl]-2-carboxy- [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/CHEMBL432359/
RU85053

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

853 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 961.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.7±3.0 kJ/mol
Flash Point: 535.4±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 158.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.26
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 433.6±5.0 cm3

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