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

1-{[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(4-methoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-ornithylglycinamide

  • Molecular FormulaC43H66N12O12S2
  • Average mass1007.187 Da
  • Monoisotopic mass1006.436462 Da
  • ChemSpider ID23176403

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-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-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-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-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-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]
1-{[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(4-methoxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-ornithylglycinamide
Glycinamide, 1-[[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-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]
glycinamide, 1-[[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-methoxyphenyl)methyl]-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-
[Mca1,D-Tyr(OMe)2,Orn8]VT
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL314889/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1531.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 238.8±3.0 kJ/mol
Flash Point: 880.1±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 254.3±0.3 cm3
#H bond acceptors: 24
#H bond donors: 15
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -4.63
ACD/LogD (pH 5.5): -7.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 100.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 797.5±3.0 cm3

Click to predict properties on the Chemicalize site


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