Found 1 result

Search term: HGUGDVPBNFFDAR-NVKXZJFQSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4S,7R,10S,13R,16R,19R)-N-[(2S)-1-Amino-3-hydroxy-1-oxo-2-butanyl]-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(D-phenylalanylam ino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide | C51H65N15O9S2

(4S,7R,10S,13R,16R,19R)-N-[(2S)-1-Amino-3-hydroxy-1-oxo-2-butanyl]-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(D-phenylalanylam ino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

  • Molecular FormulaC51H65N15O9S2
  • Average mass1096.287 Da
  • Monoisotopic mass1095.453125 Da
  • ChemSpider ID23133905

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S,7R,10S,13R,16R,19R)-N-[(2S)-1-Amino-3-hydroxy-1-oxo-2-butanyl]-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(D-phenylalanylam ino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-carboxamid [German] [ACD/IUPAC Name]
(4S,7R,10S,13R,16R,19R)-N-[(2S)-1-Amino-3-hydroxy-1-oxo-2-butanyl]-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(D-phenylalanylam ino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide [ACD/IUPAC Name]
(4S,7R,10S,13R,16R,19R)-N-[(2S)-1-Amino-3-hydroxy-1-oxo-2-butanyl]-13-benzyl-10-(3-carbamimidamidopropyl)-16-(1H-imidazol-4-ylméthyl)-7-(1H-indol-3-ylméthyl)-6,9,12,15,18-pentaoxo-19-(D-phénylalanylam ino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide [French] [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-hydroxypropyl]-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-10-[3-[(diaminomethylene)amino]propyl]-16-(1H-imid azol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-, (4S,7R,10S,13R,16R,19R)- [ACD/Index Name]
(2S,3R)-2-{[(4S,7R,10S,13R,16R,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-13-benzyl-10-{3-[(diaminomethylidene)amino]propyl}-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanamide
1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-12-benzyl-9-(1H-5-imidazolylmethyl)-18-(1H-3-indolylmethyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosane-1-carboxam
CHEMBL405087
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL405087/

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: 1.726
Molar Refractivity: 286.7±0.5 cm3
#H bond acceptors: 24
#H bond donors: 18
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 0.31
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): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 453 Å2
Polarizability: 113.6±0.5 10-24cm3
Surface Tension: 69.7±7.0 dyne/cm
Molar Volume: 720.9±7.0 cm3

Click to predict properties on the Chemicalize site


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