ChemSpider 2D Image | 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID | C34H35N3O9

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

  • Molecular FormulaC34H35N3O9
  • Average mass629.656 Da
  • Monoisotopic mass629.237305 Da
  • ChemSpider ID394583
  • 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-carboxyphenyl}malonic acid [ACD/IUPAC Name]
{4-[(2S)-2-Acetamido-3-{[(3S)-1-(4-biphenylylmethyl)-2-oxo-3-azepanyl]amino}-3-oxopropyl]-2-carboxyphenyl}malonsäure [German] [ACD/IUPAC Name]
2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID
Acide {4-[(2S)-2-acétamido-3-{[(3S)-1-(4-biphénylylméthyl)-2-oxo-3-azépanyl]amino}-3-oxopropyl]-2-carboxyphényl}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-carboxyphenyl]- [ACD/Index Name]
852
RU85052

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1023.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.6±3.0 kJ/mol
Flash Point: 572.7±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 164.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.26
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 444.2±5.0 cm3

Click to predict properties on the Chemicalize site






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