(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-[3-[bis(azanyl)methylideneamino]propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-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]-13-[3-[bis(azanyl)methylideneamino]propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-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]-13-(3-guanidinopropyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-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]-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-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]-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-[(4-iodophenyl)methyl]-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]-13-(3-guanidinopropyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(4-iodobenzyl)-9,12,15,18,21,24-hexaketo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Formula: C50H68IN15O10 MolecularWeight: 1166.07389

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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=CN=CN2)CC3=CC=C(C=C3)I)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=CN=CN2)CC3=CC=C(C=C3)I)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

InChI

InChI=1S/C50H68IN15O10/c1-3-4-11-36(60-28(2)67)44(70)66-41-24-42(68)76-59-20-8-7-13-35(43(52)69)61-47(73)39(22-30-25-57-34-12-6-5-10-33(30)34)64-45(71)37(14-9-19-56-50(53)54)62-46(72)38(21-29-15-17-31(51)18-16-29)63-48(74)40(65-49(41)75)23-32-26-55-27-58-32/h5-6,10,12,15-18,25-27,35-41,57,59H,3-4,7-9,11,13-14,19-24H2,1-2H3,(H2,52,69)(H,55,58)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1