ChemSpider 2D Image | 1-{[(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-10-[(1S)-1-hydroxyethyl]-16-(4-methoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol
yl-L-ornithylglycinamide | C42H65N11O12S2

1-{[(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-10-[(1S)-1-hydroxyethyl]-16-(4-methoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-ornithylglycinamide

  • Molecular FormulaC42H65N11O12S2
  • Average mass980.162 Da
  • Monoisotopic mass979.425537 Da
  • ChemSpider ID57426318
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

1-{[(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-10-[(1S)-1-hydroxyethyl]-16-(4-methoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-10-[(1S)-1-hydroxyethyl]-16-(4-methoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-ornithylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoéthyl)-13-[(2S)-2-butanyl]-10-[(1S)-1-hydroxyéthyl]-16-(4-méthoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prol yl-L-ornithylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloei cos-4-yl]carbonyl]-L-prolyl-L-ornithyl- [ACD/Index Name]
90779-69-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1472.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 236.7±3.0 kJ/mol
Flash Point: 844.3±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 247.5±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.94
ACD/LogD (pH 5.5): -6.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 416 Å2
Polarizability: 98.1±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 775.8±3.0 cm3

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