ChemSpider 2D Image | Atosiban | C43H67N11O12S2

Atosiban

  • Molecular FormulaC43H67N11O12S2
  • Average mass994.189 Da
  • Monoisotopic mass993.441223 Da
  • ChemSpider ID61877

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

1-({(4R,7S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-ethoxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L- ornithylglycinamid [German] [ACD/IUPAC Name]
1-({(4R,7S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-ethoxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L- ornithylglycinamide [ACD/IUPAC Name]
1-({(4R,7S,13S,16R)-7-(2-Amino-2-oxoéthyl)-13-[(2S)-2-butanyl]-16-(4-éthoxybenzyl)-10-[(1R)-1-hydroxyéthyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L- ornithylglycinamide [French] [ACD/IUPAC Name]
1-({(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L-ornithylglycinamide
Atosiban [INN] [USAN] [Wiki]
Glycinamide, 1-[[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4 -yl]carbonyl]-L-prolyl-L-ornithyl- [ACD/Index Name]
glycinamide, 1-[[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]-L-prolyl-L-ornithyl-
(2S)-5-amino-2-{[(2S)-1-{[(4R,7S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)pentanamide
(2S)-N-((S)-5-amino-1-((2-amino-2-oxoethyl)amino)-1-oxopentan-2-yl)-1-((4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-((S)-sec-butyl)-16-(4-ethoxybenzyl)-10-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]
More...

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

D03008 [DBID]
ORF 22164 [DBID]
RWJ 22164 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Atosiban(RW22164; Tractocile) is a nonapeptide, desamino-oxytocin analogue, and a competitive vasopressin/oxytocin receptor antagonist (VOTra). MedChem Express http://www.medchemexpress.com/Actinomycin-D.html, HY-17572
      Atosiban(RW22164; Tractocile) is a nonapeptide, desamino-oxytocin analogue, and a competitive vasopressin/oxytocin receptor antagonist (VOTra). Atosiban inhibits the oxytocin-mediated release of inositol trisphosphate from the myometrial cell membrane.;IC50 value:;Target: As a result, there is reduced release of intracellular, stored calcium from the sarcoplasmic reticulum of myometrial cells, and reduced influx of Ca2+ from the extracellular space through voltage gated channels. In addition, atosiban suppresses oxytocin-mediated release of PGE and PGF from the decidua.[1][2] In human pre-term labour, atosiban, at the recommended dosage, antagonises uterine contractions and induces uterine quiescence. The onset of uterus relaxation following atosiban is rapid, uterine contractions being significantly reduced within 10 minutes to achieve stable uterine quiescence. MedChem Express HY-17572
      GPCR/G protein MedChem Express HY-17572
      GPCR/G protein; MedChem Express HY-17572
      Vasopressin Receptor MedChem Express HY-17572

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1469.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 236.0±3.0 kJ/mol
Flash Point: 842.2±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 252.2±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -3.41
ACD/LogD (pH 5.5): -6.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 416 Å2
Polarizability: 100.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 792.3±3.0 cm3

Click to predict properties on the Chemicalize site


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