ChemSpider 2D Image | 1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycina mide | C45H63N13O12S2

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

  • Molecular FormulaC45H63N13O12S2
  • Average mass1042.192 Da
  • Monoisotopic mass1041.416016 Da
  • ChemSpider ID23168381

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycina mid [German] [ACD/IUPAC Name]
1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycina mide [ACD/IUPAC Name]
1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoéthyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyéthyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycina mide [French] [ACD/IUPAC Name]
1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(diaminomet 
hylen)-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(diaminomet 
hylene)-L-ornithylglycinamide [ACD/IUPAC Name]
1-{[(4S,7R,13R,16S)-7-(2-Amino-2-oxoéthyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyéthyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(diaminomét 
hylène)-L-ornithylglysinamide [French] [ACD/IUPAC Name]
1-{[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(diaminomethylidene)-L-ornithylglycinamide
Glycinamide, 1-[[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbony l]-D-prolyl-L-arginyl- [ACD/Index Name]
Glycinamide, 1-[[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbony ;l]-D-prolyl-N5-(diaminomethylene)-L-ornithyl- [ACD/Index Name]
glycinamide, 1-[[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]-D-prolyl-N5-(diaminomethylene)-L-ornithyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 261.5±0.5 cm3
#H bond acceptors: 25
#H bond donors: 17
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -4.64
ACD/LogD (pH 5.5): -6.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 466 Å2
Polarizability: 103.7±0.5 10-24cm3
Surface Tension: 72.0±7.0 dyne/cm
Molar Volume: 670.4±7.0 cm3

Click to predict properties on the Chemicalize site


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