ChemSpider 2D Image | 1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbony l}-L-prolyl-L-isoleucylglycinamide | C43H66N12O12S2

1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbony l}-L-prolyl-L-isoleucylglycinamide

  • Molecular FormulaC43H66N12O12S2
  • Average mass1007.187 Da
  • Monoisotopic mass1006.436462 Da
  • ChemSpider ID110349

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbony l}-L-prolyl-L-isoleucylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbony l}-L-prolyl-L-isoleucylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbony l}-L-prolyl-L-isoleucylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaa zacycloeicos-4-yl]carbonyl]-L-prolyl-L-isoleucyl- [ACD/Index Name]
(2S,3S)-2-{[(2S)-1-[(4R,7S,10S,16S,19R)-19-AMINO-13-[(2S)-BUTAN-2-YL]-10-(2-CARBAMOYLETHYL)-7-(CARBAMOYLMETHYL)-16-[(4-HYDROXYPHENYL)METHYL]-6,9,12,15,18-PENTAOXO-1,2-DITHIA-5,8,11,14,17-PENTAAZACYCLOICOSANE-4-CARBONYL]PYRROLIDIN-2-YL]FORMAMIDO}-N-(CARBAMOYLMETHYL)-3-METHYLPENTANAMIDE
362-39-0 [RN]
8-Ile-oxytocin
mesotocin
Oxytocin, 8-L-isoleucine-
Oxytocin, ile(8)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1533.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 245.9±3.0 kJ/mol
Flash Point: 881.1±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 254.1±0.3 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -4.26
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability: 100.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 792.7±3.0 cm3

Click to predict properties on the Chemicalize site


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