Found 1 result

Search term: WTILZTLRGPPYOW-MWAUWXHKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4R,12S,15S,18R,21S)-21-Benzyl-18-(3-carbamimidamidopropyl)-15-(1H-indol-3-ylmethyl)-5'-isopropyl-3,6,14,17,20,23-hexaoxo-4-(pentanoylamino)-3',4'-dihydro-1'H-spiro[2,7,13,16,19,22-hexaazacyclotricosa ne-1,2'-naphthalene]-12-carboxamide | C55H74N12O8

(4R,12S,15S,18R,21S)-21-Benzyl-18-(3-carbamimidamidopropyl)-15-(1H-indol-3-ylmethyl)-5'-isopropyl-3,6,14,17,20,23-hexaoxo-4-(pentanoylamino)-3',4'-dihydro-1'H-spiro[2,7,13,16,19,22-hexaazacyclotricosa ne-1,2'-naphthalene]-12-carboxamide

  • Molecular FormulaC55H74N12O8
  • Average mass1031.252 Da
  • Monoisotopic mass1030.575317 Da
  • ChemSpider ID23123057

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(4R,12S,15S,18R,21S)-21-Benzyl-18-(3-carbamimidamidopropyl)-15-(1H-indol-3-ylmethyl)-5'-isopropyl-3,6,14,17,20,23-hexaoxo-4-(pentanoylamino)-3',4'-dihydro-1'H-spiro[2,7,13,16,19,22-hexaazacyclotricosa ne-1,2'-naphthalene]-12-carboxamid [German] [ACD/IUPAC Name]
(4R,12S,15S,18R,21S)-21-Benzyl-18-(3-carbamimidamidopropyl)-15-(1H-indol-3-ylmethyl)-5'-isopropyl-3,6,14,17,20,23-hexaoxo-4-(pentanoylamino)-3',4'-dihydro-1'H-spiro[2,7,13,16,19,22-hexaazacyclotricosa ne-1,2'-naphthalene]-12-carboxamide [ACD/IUPAC Name]
(4R,12S,15S,18R,21S)-21-Benzyl-18-(3-carbamimidamidopropyl)-15-(1H-indol-3-ylméthyl)-5'-isopropyl-3,6,14,17,20,23-hexaoxo-4-(pentanoylamino)-3',4'-dihydro-1'H-spiro[2,7,13,16,19,22-hexaazacyclotricosa ne-1,2'-naphthalene]-12-carboxamide [French] [ACD/IUPAC Name]
(4R,12S,15S,18R,21S)-21-benzyl-18-{3-[(diaminomethylidene)amino]propyl}-15-(1H-indol-3-ylmethyl)-3,6,14,17,20,23-hexaoxo-4-(pentanoylamino)-5'-(propan-2-yl)-3',4'-dihydro-1'H-spiro[2,7,13,16,19,22-hexaazacyclotricosane-1,2'-naphthalene]-12-carboxamide
Spiro[1,4,7,10,13,18-hexaazacyclotricosane-12,2'(1'H)-naphthalene]-23-carboxamide, 6-[3-[(aminoiminomethyl)amino]propyl]-3',4'-dihydro-3-(1H-indol-3-ylmethyl)-5'-(1-methylethyl)-2,5,8,11,14,17-hexaoxo -15-[(1-oxopentyl)amino]-9-(phenylmethyl)-, (3S,6R,9S,15R,23S)- [ACD/Index Name]
spiro[1,4,7,10,13,18-hexaazacyclotricosane-12,2'(1'H)-naphthalene]-23-carboxamide, 6-[3-[(diaminomethylene)amino]propyl]-3',4'-dihydro-3-(1H-indol-3-ylmethyl)-5'-(1-methylethyl)-2,5,8,11,14,17-hexaoxo-15-[(1-oxopentyl)amino]-9-(phenylmethyl)-, (3S,6R,9S,15R,23S)-
(4R,12S,15S,18R,21S)-21-benzyl-18-{3-[(diaminomethylidene)amino]propyl}-15-(1H-indol-3-ylmethyl)-3,6,14,17,20,23-hexaoxo-4-pentanamido-5'-(propan-2-yl)-3',4'-dihydro-1'H-2,7,13,16,19,22-hexaazaspiro[cyclotricosane-1,2'-naphthalene]-12-carboxamide
CHEMBL264337
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL264337/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 280.8±0.5 cm3
#H bond acceptors: 20
#H bond donors: 14
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.23
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.23
Polar Surface Area: 327 Å2
Polarizability: 111.3±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 756.6±7.0 cm3

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