ChemSpider 2D Image | 1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycinamid e | C46H65N13O11S2

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

  • Molecular FormulaC46H65N13O11S2
  • Average mass1040.219 Da
  • Monoisotopic mass1039.436768 Da
  • ChemSpider ID23168737

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycinamid [German] [ACD/IUPAC Name]
1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycinamid e [ACD/IUPAC Name]
1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoéthyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-L-arginylglycinamid e [French] [ACD/IUPAC Name]
1-{[(4S,7R,10S,13R,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-10-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(diaminomethylidene)-L-ornithylglycinamide
Glycinamide, 1-[[(4S,7R,10S,13R,16S)-7-(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1-methylethyl)-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carb onyl]-D-prolyl-L-arginyl- [ACD/Index Name]
glycinamide, 1-[[(4S,7R,10S,13R,16S)-7-(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1-methylethyl)-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-
(2S)-2-{[(2R)-1-{[(4S,7R,10S,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
CHEMBL412353

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 265.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.05
ACD/LogD (pH 5.5): -5.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 445 Å2
Polarizability: 105.1±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 688.4±7.0 cm3

Click to predict properties on the Chemicalize site


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