ChemSpider 2D Image | IRL 2500 | C36H35N3O4

IRL 2500

  • Molecular FormulaC36H35N3O4
  • Average mass573.681 Da
  • Monoisotopic mass573.262756 Da
  • ChemSpider ID4470713

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-({(2R)-3-(4-Biphenylyl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid [ACD/IUPAC Name]
(2S)-2-({(2R)-3-(4-Biphenylyl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propansäure [German] [ACD/IUPAC Name]
(2S)-2-({(2R)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
169545-27-1 [RN]
Acide (2S)-2-({(2R)-3-(4-biphénylyl)-2-[(3,5-diméthylbenzoyl)(méthyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoïque [French] [ACD/IUPAC Name]
IRL 2500
IRL-2500
((R)-3-([1,1'-Biphenyl]-4-yl)-2-(N,3,5-trimethylbenzamido)propanoyl)-L-tryptophan
(2S)-2-[(2R)-3-{[1,1'-biphenyl]-4-yl}-2-[1-(3,5-dimethylphenyl)-N-methylformamido]propanamido]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
More...

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

NCGC00025309-01 [DBID]
Tocris-1838 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1838
      Endothelin Receptors Tocris Bioscience 1838
      Peptide Receptors Tocris Bioscience 1838
      Potent endothelin receptor antagonist; shows some selectivity for ETB receptors (IC50 values are 1.3 and 94 nM for ETB and ETA receptors respectively). Inhibits ETB receptor-mediated blood pressure in crease and renal vascular resistance in rats in vivo. Tocris Bioscience 1838
      Potent endothelin receptor antagonist; shows some selectivity for ETB receptors (IC50 values are 1.3 and 94 nM for ETB and ETA receptors respectively). Inhibits ETB receptor-mediated blood pressure increase and renal vascular resistance in rats in vivo. Tocris Bioscience 1838
      Potent ETB antagonist Tocris Bioscience 1838

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

Density: 1.2±0.1 g/cm3
Boiling Point: 893.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.1±3.0 kJ/mol
Flash Point: 494.3±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 168.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 75.08
ACD/KOC (pH 5.5): 154.85
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 4.60
ACD/KOC (pH 7.4): 9.49
Polar Surface Area: 103 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 460.2±3.0 cm3

Click to predict properties on the Chemicalize site


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