ChemSpider 2D Image | 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID | C35H36FN3O9

2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID

  • Molecular FormulaC35H36FN3O9
  • Average mass661.673 Da
  • Monoisotopic mass661.243530 Da
  • ChemSpider ID394585

  • 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-(methoxycarbonyl)phenyl}(fluor)malonsäure [German] [ACD/IUPAC Name]
{4-[(2S)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-(methoxycarbonyl)phenyl}(fluoro)malonic acid [ACD/IUPAC Name]
2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID
Acide {4-[(2S)-2-acétamido-3-{[(3S)-1-(4-biphénylylméthyl)-2-oxo-3-azépanyl]amino}-3-oxopropyl]-2-(méthoxycarbonyl)phényl}(fluoro)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[4-[(2S)-2-(acetylamino)-3-[[(3S)-1-([1,1'-biphenyl]-4-ylmethyl)hexahydro-2-oxo-1H-azepin-3-yl]amino]-3-oxopropyl]-2-(methoxycarbonyl)phenyl]-2-fluoro- [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/CHEMBL357488/
RU90395

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

903 [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: 1002.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.2±3.0 kJ/mol
Flash Point: 559.8±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 169.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.82
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 473.5±5.0 cm3

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