ChemSpider 2D Image | 5-{(3S)-3-(4-Chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl}pentanoic acid | C30H26Cl2N2O4

5-{(3S)-3-(4-Chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl}pentanoic acid

  • Molecular FormulaC30H26Cl2N2O4
  • Average mass549.444 Da
  • Monoisotopic mass548.126953 Da
  • ChemSpider ID9881352

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-1,4-Benzodiazepine-1-pentanoic acid, 3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,3,4,5-tetrahydro-2,5-dioxo-, (3S)- [ACD/Index Name]
5-{(3S)-3-(4-Chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl}pentanoic acid [ACD/IUPAC Name]
5-{(3S)-3-(4-Chlorphenyl)-4-[(1R)-1-(4-chlorphenyl)ethyl]-7-ethinyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(3S)-3-(4-chlorophényl)-4-[(1R)-1-(4-chlorophényl)éthyl]-7-éthynyl-2,5-dioxo-2,3,4,5-tétrahydro-1H-1,4-benzodiazépin-1-yl}pentanoïque [French] [ACD/IUPAC Name]
1,4-benzodiazepine-2,5-dione antagonist, 23
5-((S)-3-(4-chlorophenyl)-4-((R)-1-(4-chlorophenyl)ethyl)-7-ethynyl-2,5-dioxo-2,3,4,5-tetrahydrobenzo[e][1,4]diazepin-1-yl)pentanoic acid
5-[(3S)-3-(4-Chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
787632-68-2 [RN]
C508490
TDP 521252
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 806.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 441.4±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 146.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 313.59
ACD/KOC (pH 5.5): 1205.71
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 19.08
Polar Surface Area: 78 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 393.0±5.0 cm3

Click to predict properties on the Chemicalize site


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