(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-[3-[bis(azanyl)methylideneamino]propyl]-10-(1H-indol-3-ylmethyl)-19-[(1R)-1-oxidanylethyl]-9,12,15,18,21,24-hexakis(oxidanylidene)-16-(phenylmethyl)-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]-10-(1H-indol-3-ylmethyl)-19-[(1R)-1-oxidanylethyl]-9,12,15,18,21,24-hexakis(oxidanylidene)-16-(phenylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Openeye Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-(3-guanidinopropyl)-19-[(1R)-1-hydroxyethyl]-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]-13-[3-(diaminomethylideneamino)propyl]-19-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-16-(phenylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide IUPAC Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-[(1R)-1-hydroxyethyl]-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]-16-benzyl-13-(3-guanidinopropyl)-19-[(1R)-1-hydroxyethyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaketo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Formula: C48H69N13O11 MolecularWeight: 1004.14196

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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)C(C)O)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)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)[C@@H](C)O)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C

InChI

InChI=1S/C48H69N13O11/c1-4-5-17-34(55-28(3)63)42(66)59-38-25-39(64)72-54-22-12-11-19-33(41(49)65)56-45(69)37(24-30-26-53-32-18-10-9-16-31(30)32)58-43(67)35(20-13-21-52-48(50)51)57-44(68)36(23-29-14-7-6-8-15-29)60-47(71)40(27(2)62)61-46(38)70/h6-10,14-16,18,26-27,33-38,40,53-54,62H,4-5,11-13,17,19-25H2,1-3H3,(H2,49,65)(H,55,63)(H,56,69)(H,57,68)(H,58,67)(H,59,66)(H,60,71)(H,61,70)(H4,50,51,52)/t27-,33+,34+,35+,36-,37+,38+,40+/m1/s1