ChemSpider 2D Image | N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydrox
ymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentac
ont-36-yl}carbonyl)-L-histidyl-L-glutaminyl- | C110H159N27O34S5

N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydrox ymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentac ont-36-yl}carbonyl)-L-histidyl-L-glutaminyl-

  • Molecular FormulaC110H159N27O34S5
  • Average mass2563.925 Da
  • Monoisotopic mass2562.014648 Da
  • ChemSpider ID25069750
  • defined stereocentres - 23 of 23 defined stereocentres


More details:






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

L-Tryptophan, N-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7,22-bis(4-aminobutyl)-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-13-(1-hydroxyethyl)-28-(hydroxymethyl)-42-[(4-h ydroxyphenyl)methyl]-45-(2-methylpropyl)-16-[2-(methylthio)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-39-(phenylmethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tet radecaazabicyclo[23.22.4]henpentacont-36-yl] [ACD/Index Name]
N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydrox ymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentac ont-36-yl}carbonyl)-L-histidyl-L-glutaminyl- [ACD/IUPAC Name]
N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10,19-bis(carboxymethyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyethyl)-28-(hydrox ymethyl)-45-isobutyl-16-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentac ont-36-yl}carbonyl)-L-histidyl-L-glutaminyl- [German] [ACD/IUPAC Name]
N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-bis(4-aminobutyl)-39-benzyl-4-(2-carboxyéthyl)-10,19-bis(carboxyméthyl)-42-(4-hydroxybenzyl)-13-(1-hydroxyéthyl)-28-(hydrox yméthyl)-45-isobutyl-16-[2-(méthylsulfanyl)éthyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tétradécaoxo-33,34,49,50-tétrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tétradécaazabicyclo[23.22.4]hénpentac ont-36-yl}carbonyl)-L-histidyl-L-glutaminyl- [French] [ACD/IUPAC Name]
[116303-65-2]
116303-65-2 [RN]
120972-53-4 [RN]
h-cys-ser-cys-lys-asp-met-thr-asp-lys-glu-cys-leu-tyr-phe-cys-his-gln-asp-val-ile-trp-oh
MFCD00153553
PD 134308 |
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1174
      Endothelin receptor agonist; non-selective Tocris Bioscience 1174
      Endothelin Receptors Tocris Bioscience 1174
      Peptide Receptors Tocris Bioscience 1174
      Vasoconstrictor peptide; non-selective endothelin receptor agonist. Tocris Bioscience 1174

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

Density: 1.3±0.1 g/cm3
Boiling Point: 2570.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 491.4±3.0 kJ/mol
Flash Point: 1508.1±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 641.3±0.3 cm3
#H bond acceptors: 61
#H bond donors: 38
#Freely Rotating Bonds: 51
#Rule of 5 Violations: 3
ACD/LogP: -3.68
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1121 Å2
Polarizability: 254.2±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 1974.8±3.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form