ChemSpider 2D Image | Nafarelin | C66H83N17O13

Nafarelin

  • Molecular FormulaC66H83N17O13
  • Average mass1322.471 Da
  • Monoisotopic mass1321.635620 Da
  • ChemSpider ID10482014
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

Nafarelin [Wiki]
(2S)-N-(2-amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxopyrrolidin-2-yl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}pyrrolidine-2-carboxamide (non-preferred name)
(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-8-(2-napht hylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}-2-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-8-(2-napht hylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}-2-pyrrolidincarboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-8-(2-napht hylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}-2-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-8-(2-napht hylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}-2-pyrrolidinecarboxamide (non-preferred name) [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoéthyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxyméthyl)-20-(1H-imidazol-4-ylméthyl)-17-(1H-indol-3-ylméthyl)-5-isobutyl-8-(2-napht ylméthyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}-2-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoéthyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxyméthyl)-20-(1H-imidazol-4-ylméthyl)-17-(1H-indol-3-ylméthyl)-5-isobutyl-8-(2-napht ylméthyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}-2-pyrrolidinecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-8-(2-naphthylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxopyrrolidin-2-yl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}pyrrolidine-2-carboxamide (non-preferred name)
1X0094V6JV
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Drug Status:

      approved BIONET-Key Organics HS-2018
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2544
      GnRH receptor agonist Tocris Bioscience 2544
      Gonadotrophin-Releasing Hormone Receptors Tocris Bioscience 2544
      Peptide Receptors Tocris Bioscience 2544
      Synthetic gonadotropin-releasing hormone (GnRH) agonist that stimulates secretion of luteinizing hormone (LH) and follicle-stimulating hormone (FSH). Repeated administration causes desensitization of pituitary GnRH receptors resulting in inhibition of gonadotropin release and decreased steroid hormone synthesis. Induces atrophy and regression of experimentally induced endometriosis in rat and shri nks hypertrophic tissue in benign prostatic hyperplasia. Tocris Bioscience 2544
      Synthetic gonadotropin-releasing hormone (GnRH) agonist that stimulates secretion of luteinizing hormone (LH) and follicle-stimulating hormone (FSH). Repeated administration causes desensitization of pituitary GnRH receptors resulting in inhibition of gonadotropin release and decreased steroid hormone synthesis. Induces atrophy and regression of experimentally induced endometriosis in rat and shrinks hypertrophic tissue in benign prostatic hyperplasia. Tocris Bioscience 2544

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 346.5±0.5 cm3
#H bond acceptors: 30
#H bond donors: 19
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 472 Å2
Polarizability: 137.3±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 885.8±7.0 cm3

Click to predict properties on the Chemicalize site





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