ChemSpider 2D Image | Relcovaptan | C28H27Cl2N3O7S

Relcovaptan

  • Molecular FormulaC28H27Cl2N3O7S
  • Average mass620.501 Da
  • Monoisotopic mass619.094666 Da
  • ChemSpider ID54910
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-1-({(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-3-hydroxy-2,3-dihydro-1H-indol-2-yl}carbonyl)pyrrolidine-2-carboxamide (non-preferred name)
(2S)-1-[[(2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-2-pyrrolidinecarboxamide
1-({(2R,3S)-5-Chlor-3-(2-chlorphenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-3-hydroxy-2,3-dihydro-1H-indol-2-yl}carbonyl)-L-prolinamid [German] [ACD/IUPAC Name]
1-({(2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-3-hydroxy-2,3-dihydro-1H-indol-2-yl}carbonyl)-L-prolinamide [ACD/IUPAC Name]
1-({(2R,3S)-5-Chloro-3-(2-chlorophényl)-1-[(3,4-diméthoxyphényl)sulfonyl]-3-hydroxy-2,3-dihydro-1H-indol-2-yl}carbonyl)-L-prolinamide [French] [ACD/IUPAC Name]
150375-75-0 [RN]
2-Pyrrolidinecarboxamide, 1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-, (2S)- [ACD/Index Name]
7809
C1GL8G6G0O
MFCD00922133 [MDL number]
More...

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

SR 49059 [DBID]
SR-49059 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1256
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1256
      no pictogram Axon Medchem 1256
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1256
      Warning Axon Medchem 1256
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2310
      Peptide Receptors Tocris Bioscience 2310
      Potent and selective non-peptide vasopressin V1A receptor antagonist; devoid of agonist activity. Displays high affinity and efficacy at both rat (Ki = 1.6 nM) and human (Ki = 1.1 - 6.3 nM) V1A recept ors. Potently antagonizes arginine vasopressin-induced effects in vitro (IC50 = 3.7 nM for inhibition of human platelet aggregation) and is orally active in vivo. Tocris Bioscience 2310
      Potent and selective non-peptide vasopressin V1A receptor antagonist; devoid of agonist activity. Displays high affinity and efficacy at both rat (Ki = 1.6 nM) and human (Ki = 1.1 - 6.3 nM) V1A receptors. Potently antagonizes arginine vasopressin-induced effects in vitro (IC50 = 3.7 nM for inhibition of human platelet aggregation) and is orally active in vivo. Tocris Bioscience 2310
      Selective, orally active vasopressin V1A receptor antagonist Tocris Bioscience 2310
      Vasopressin Receptors Tocris Bioscience 2310

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

Density: 1.5±0.1 g/cm3
Boiling Point: 868.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.2±3.0 kJ/mol
Flash Point: 478.8±37.1 °C
Index of Refraction: 1.664
Molar Refractivity: 153.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.98
ACD/KOC (pH 5.5): 3402.06
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.80
ACD/KOC (pH 7.4): 3401.04
Polar Surface Area: 148 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 413.9±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement