Found 6 results

Search term: MF = 'C_{48}H_{69}N_{13}O_{11}S_{2}'
ChemSpider 2D Image | 1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-ar ginylglycinamide | C48H69N13O11S2

1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-ar ginylglycinamide

  • Molecular FormulaC48H69N13O11S2
  • Average mass1068.272 Da
  • Monoisotopic mass1067.468140 Da
  • ChemSpider ID23210957

  • 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-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-ar ginylglycinamid [German] [ACD/IUPAC Name]
1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-ar ginylglycinamide [ACD/IUPAC Name]
1-{[(4S,7R,10S,13R,16S)-7-(2-Amino-2-oxoéthyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-20,20-diméthyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-ar ginylglycinamide [French] [ACD/IUPAC Name]
1-{[(4S,7R,10S,13R,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-10-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-N5-(diaminomethylidene)-D-ornithylglycinamide
Glycinamide, 1-[[(4S,7R,10S,13R,16S)-7-(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-(1-methylethyl)-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacyclo eicos-4-yl]carbonyl]-L-prolyl-D-arginyl- [ACD/Index Name]
glycinamide, 1-[[(4S,7R,10S,13R,16S)-7-(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-(1-methylethyl)-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]-L-prolyl-N5-(diaminomethylene)-D-ornithyl-
(2R)-2-{[(2S)-1-{[(4S,7R,10S,13R,16S)-13-benzyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-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
1-[13-Benzyl-7-carbamoylmethyl-16-(4-hydroxy-benzyl)-10-isopropyl-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl]-pyrrolidine-2-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-4-guanidino-butyl]-amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL384787/

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: 1.683
Molar Refractivity: 274.4±0.5 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 445 Å2
Polarizability: 108.8±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 724.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement