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

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

  • Molecular FormulaC43H66N12O12S2
  • Average mass1007.187 Da
  • Monoisotopic mass1006.436462 Da
  • ChemSpider ID26637648

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-{[(4R,7S,10R,13S,16R)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prol yl-L-lysylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10R,13S,16R)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prol yl-L-lysylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10R,13S,16R)-7-(2-Amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-[(2R)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prol yl-L-lysylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1R)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloei cos-4-yl]carbonyl]-D-prolyl-L-lysyl- [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: 1557.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 250.6±3.0 kJ/mol
Flash Point: 895.4±34.3 °C
Index of Refraction: 1.558
Molar Refractivity: 254.1±0.3 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -5.35
ACD/LogD (pH 5.5): -8.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.03
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: 53.4±3.0 dyne/cm
Molar Volume: 788.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement