ChemSpider 2D Image | (4R,7S,10R,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-13-(4-hydroxybenzyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-16-(D-phenylalanylamino)-1,2-dithia-5,8,11,14-tetraa zacycloheptadecane-4-carboxamide | C45H58N10O9S2

(4R,7S,10R,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-13-(4-hydroxybenzyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-16-(D-phenylalanylamino)-1,2-dithia-5,8,11,14-tetraa zacycloheptadecane-4-carboxamide

  • Molecular FormulaC45H58N10O9S2
  • Average mass947.134 Da
  • Monoisotopic mass946.382935 Da
  • ChemSpider ID5293471

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4R,7S,10R,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-13-(4-hydroxybenzyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-16-(D-phenylalanylamino)-1,2-dithia-5,8,11,14-tetraa zacycloheptadecan-4-carboxamid [German] [ACD/IUPAC Name]
(4R,7S,10R,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-13-(4-hydroxybenzyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-16-(D-phenylalanylamino)-1,2-dithia-5,8,11,14-tetraa zacycloheptadecane-4-carboxamide [ACD/IUPAC Name]
(4R,7S,10R,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-13-(4-hydroxybenzyl)-10-(1H-indol-3-ylméthyl)-6,9,12,15-tétraoxo-16-(D-phénylalanylamino)-1,2-dithia-5,8,11,14-tétraa zacycloheptadécane-4-carboxamide [French] [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxamide, 7-(4-aminobutyl)-N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-16-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-13-[(4-hydroxyphenyl)methyl]-1 0-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-, (4R,7S,10R,13S,16R)- [ACD/Index Name]
147159-51-1 [RN]
(4R,7S,10R,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
[147159-51-1] [RN]
XO8578000

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

49D4Q4254Z [DBID]
TT-232 [DBID]
CAP-232 [DBID]
TT 232 [DBID]
UNII:49D4Q4254Z [DBID]
UNII-49D4Q4254Z [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 0.50 mg/ml in 25% ethanol / water Tocris Bioscience 4639
      Soluble to 1 mg/ml in water Tocris Bioscience 4639
      Soluble to 2 mg/ml in 25% acetonitrile / water Tocris Bioscience 4639
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4639
      Peptide agonist for sst1/sst4 somatostatin receptors. Somatostatin analog; inhibits tyrosine kinase activity in human colon tumor cell lines. Demonstrates an antiproliferative effect both in vitro and in vivo and induces apoptosis in a pancreatic tumor cell line. Does not inhibit growth hormone release or secretion. Tocris Bioscience 4639
      Peptide agonist for sst1/sst4 somatostatin receptors. Somatostatin analog; inhibits tyrosine kinase activity in human colon tumor cell lines. Demonstrates an antiproliferative effect both in vitro and in vivo and induces apoptosis in a pancreatic tumor cell line. Does not inhibit growth hormone release or secretion. Tocris Bioscience 4639
      Peptide Receptors Tocris Bioscience 4639
      Somatostatin Receptors Tocris Bioscience 4639
      sst1/sst4 somatostatin receptor agonist Tocris Bioscience 4639

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1409.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 224.6±3.0 kJ/mol
Flash Point: 806.2±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 253.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 15
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 377 Å2
Polarizability: 100.7±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 664.2±5.0 cm3

Click to predict properties on the Chemicalize site


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