(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-19-[(4-aminophenyl)methyl]-13-[3-[bis(azanyl)methylideneamino]propyl]-16-[(4-chlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexakis(oxidanylidene)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide

Systemtic Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-19-[(4-aminophenyl)methyl]-13-[3-[bis(azanyl)methylideneamino]propyl]-16-[(4-chlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexakis(oxidanylidene)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Openeye Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-19-[(4-aminophenyl)methyl]-16-[(4-chlorophenyl)methyl]-13-(3-guanidinopropyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide CAS Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamido-1-oxohexyl]amino]-19-[(4-aminophenyl)methyl]-16-[(4-chlorophenyl)methyl]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide IUPAC Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-19-[(4-aminophenyl)methyl]-16-[(4-chlorophenyl)methyl]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Traditional Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-19-(4-aminobenzyl)-16-(4-chlorobenzyl)-13-(3-guanidinopropyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaketo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Formula: C53H71ClN14O10 MolecularWeight: 1099.67164

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)ONCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CC=C(C=C2)N)CC3=CC=C(C=C3)Cl)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@H]1CC(=O)ONCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)N)CC3=CC=C(C=C3)Cl)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

InChI

InChI=1S/C53H71ClN14O10/c1-3-4-11-39(62-30(2)69)47(72)68-44-28-45(70)78-61-24-8-7-13-38(46(56)71)63-51(76)43(27-33-29-60-37-12-6-5-10-36(33)37)67-48(73)40(14-9-23-59-53(57)58)64-49(74)41(25-31-15-19-34(54)20-16-31)65-50(75)42(66-52(44)77)26-32-17-21-35(55)22-18-32/h5-6,10,12,15-22,29,38-44,60-61H,3-4,7-9,11,13-14,23-28,55H2,1-2H3,(H2,56,71)(H,62,69)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,73)(H,68,72)(H4,57,58,59)/t38-,39-,40-,41+,42-,43-,44-/m0/s1