ChemSpider 2D Image | (2S)-[(4,6-Dimethyl-2-pyrimidinyl)oxy][(5S)-5-(3-fluorophenyl)-1-(4-methoxybenzyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-yl]acetic acid | C31H29FN4O5

(2S)-[(4,6-Dimethyl-2-pyrimidinyl)oxy][(5S)-5-(3-fluorophenyl)-1-(4-methoxybenzyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-yl]acetic acid

  • Molecular FormulaC31H29FN4O5
  • Average mass556.584 Da
  • Monoisotopic mass556.212219 Da
  • ChemSpider ID9482433

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-[(4,6-Dimethyl-2-pyrimidinyl)oxy][(5S)-5-(3-fluorophenyl)-1-(4-methoxybenzyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-yl]acetic acid [ACD/IUPAC Name]
(2S)-[(4,6-Dimethyl-2-pyrimidinyl)oxy][(5S)-5-(3-fluorphenyl)-1-(4-methoxybenzyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-yl]essigsäure [German] [ACD/IUPAC Name]
(2S)-[(4,6-dimethylpyrimidin-2-yl)oxy][(5S)-5-(3-fluorophenyl)-1-(4-methoxybenzyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-yl]ethanoic acid
1H-1,4-Benzodiazepine-5-acetic acid, α-[(4,6-dimethyl-2-pyrimidinyl)oxy]-5-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-[(4-methoxyphenyl)methyl]-2-oxo-, (αS,5S)- [ACD/Index Name]
Acide (2S)-[(4,6-diméthyl-2-pyrimidinyl)oxy][(5S)-5-(3-fluorophényl)-1-(4-méthoxybenzyl)-2-oxo-2,3,4,5-tétrahydro-1H-1,4-benzodiazépin-5-yl]acétique [French] [ACD/IUPAC Name]
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-5-(3-fluoro-phenyl)-1-(4-methoxy-benzyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CHEMBL95095

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

Density: 1.3±0.1 g/cm3
Boiling Point: 800.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 438.0±37.1 °C
Index of Refraction: 1.617
Molar Refractivity: 148.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 5.75
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 424.3±3.0 cm3

Click to predict properties on the Chemicalize site


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