ChemSpider 2D Image | (4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-benzyl-N-methyl-3-(2-naphthyl)-L-alaninamide | C36H36N4O4

(4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-benzyl-N-methyl-3-(2-naphthyl)-L-alaninamide

  • Molecular FormulaC36H36N4O4
  • Average mass588.695 Da
  • Monoisotopic mass588.273682 Da
  • ChemSpider ID97084
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,4R)-N-[(2S)-1-[Benzyl(methyl)amino]-3-(2-naphthyl)-1-oxopropan-2-yl]-4-hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]pyrrolidine-2-carboxamide (non-preferred name)
(4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-benzyl-N-methyl-3-(2-naphthyl)-L-alaninamid [German] [ACD/IUPAC Name]
(4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-benzyl-N-methyl-3-(2-naphthyl)-L-alaninamide [ACD/IUPAC Name]
(4R)-4-Hydroxy-1-[(1-méthyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-benzyl-N-méthyl-3-(2-naphtyl)-L-alaninamide [French] [ACD/IUPAC Name]
L-Alaninamide, (4R)-4-hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-methyl-3-(2-naphthalenyl)-N-(phenylmethyl)- [ACD/Index Name]
(2S)-N-BENZYL-2-{[(2S,4R)-4-HYDROXY-1-(1-METHYLINDOLE-3-CARBONYL)PYRROLIDIN-2-YL]FORMAMIDO}-N-METHYL-3-(NAPHTHALEN-2-YL)PROPANAMIDE
(2S,4R)-4-hydroxy-1-(1-methylindole-3-carbonyl)-N-[(2S)-1-(methyl-(phenylmethyl)amino)-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
(2S,4R)-4-hydroxy-1-[(1-methyl-3-indolyl)-oxomethyl]-N-[(2S)-1-[methyl-(phenylmethyl)amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
(4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-methyl-3-(2-naphthalenyl)-N-(phenylmethyl)-L-alaninamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FK-888 [DBID]
FK 888 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Astellas Pharma Inc. Tocris Bioscience 2400
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2400
      High affinity NK1 receptor antagonist Tocris Bioscience 2400
      Peptide Receptors Tocris Bioscience 2400
      Selective, high affinity tachykinin NK1 receptor antagonist (Ki = 0.69 nM) that displays 320-fold selectivity for human over rat NK1 receptors. Inhibits substance P-induced contraction of isolated gui nea pig trachea (IC50 = 32 nM) and inhibits substance P-induced airway constriction in vivo following i.v. and oral administration. Tocris Bioscience 2400
      Selective, high affinity tachykinin NK1 receptor antagonist (Ki = 0.69 nM) that displays 320-fold selectivity for human over rat NK1 receptors. Inhibits substance P-induced contraction of isolated guinea pig trachea (IC50 = 32 nM) and inhibits substance P-induced airway constriction in vivo following i.v. and oral administration. Tocris Bioscience 2400
      Tachykinin Receptors Tocris Bioscience 2400

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

Density: 1.3±0.1 g/cm3
Boiling Point: 901.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.4±3.0 kJ/mol
Flash Point: 499.2±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 171.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 674.90
ACD/KOC (pH 5.5): 3687.84
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 674.90
ACD/KOC (pH 7.4): 3687.83
Polar Surface Area: 95 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 464.4±7.0 cm3

Click to predict properties on the Chemicalize site





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