ChemSpider 2D Image | 1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-(2-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl }-L-prolyl-L-leucylglycinamide | C42H65N11O12S2

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

  • Molecular FormulaC42H65N11O12S2
  • Average mass980.162 Da
  • Monoisotopic mass979.425537 Da
  • ChemSpider ID34255819

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-(2-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl }-L-prolyl-L-leucylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-(2-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl }-L-prolyl-L-leucylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoéthyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-(2-hydroxyéthyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl }-L-prolyl-L-leucylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(2-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaz acycloeicos-4-yl]carbonyl]-L-prolyl-L-leucyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1479.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 238.0±3.0 kJ/mol
Flash Point: 848.4±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 247.4±0.3 cm3
#H bond acceptors: 23
#H bond donors: 15
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -3.74
ACD/LogD (pH 5.5): -4.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 427 Å2
Polarizability: 98.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 772.9±3.0 cm3

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