(3S,6S,9S,12R,15S,18S,29S)-9-(4-azanylbutyl)-N-[(5S)-5,6-bis(azanyl)-6-oxidanylidene-hexyl]-12,15-bis(1H-indol-3-ylmethyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,25-octakis(oxidanylidene)-3,18-bis(phenylmethyl)-1,4,7,10,13,16,19,24-octazacyclononacosane-29-carboxamide

Systemtic Name: (3S,6S,9S,12R,15S,18S,29S)-9-(4-azanylbutyl)-N-[(5S)-5,6-bis(azanyl)-6-oxidanylidene-hexyl]-12,15-bis(1H-indol-3-ylmethyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,25-octakis(oxidanylidene)-3,18-bis(phenylmethyl)-1,4,7,10,13,16,19,24-octazacyclononacosane-29-carboxamide Openeye Name: (3S,6S,9S,12R,15S,18S,29S)-9-(4-aminobutyl)-3,18-dibenzyl-N-[(5S)-5,6-diamino-6-oxo-hexyl]-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclononacosane-29-carboxamide CAS Name: (3S,6S,9S,12R,15S,18S,29S)-9-(4-aminobutyl)-N-[(5S)-5,6-diamino-6-oxohexyl]-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-3,18-bis(phenylmethyl)-1,4,7,10,13,16,19,24-octazacyclononacosane-29-carboxamide IUPAC Name: (3S,6S,9S,12R,15S,18S,29S)-9-(4-aminobutyl)-3,18-dibenzyl-N-[(5S)-5,6-diamino-6-oxohexyl]-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclononacosane-29-carboxamide Traditional Name: (3S,6S,9S,12R,15S,18S,29S)-9-(4-aminobutyl)-3,18-dibenzyl-N-[(5S)-5,6-diamino-6-keto-hexyl]-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaketo-1,4,7,10,13,16,19,24-octazacyclononacosane-29-carboxamide Formula: C66H86N14O11 MolecularWeight: 1251.47624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)NC(CCCC(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)C(=O)NCCCCC(C(=O)N)N)CC7=CC=CC=C7)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCC(=O)NCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)C(=O)NCCCC[C@@H](C(=O)N)N)CC7=CC=CC=C7)O

InChI

InChI=1S/C66H86N14O11/c1-40(81)58-66(91)79-53(35-42-20-6-3-7-21-42)63(88)75-50(60(85)71-32-15-13-24-47(68)59(69)84)28-16-29-56(82)70-33-17-30-57(83)74-52(34-41-18-4-2-5-19-41)62(87)77-55(37-44-39-73-49-26-11-9-23-46(44)49)65(90)78-54(36-43-38-72-48-25-10-8-22-45(43)48)64(89)76-51(61(86)80-58)27-12-14-31-67/h2-11,18-23,25-26,38-40,47,50-55,58,72-73,81H,12-17,24,27-37,67-68H2,1H3,(H2,69,84)(H,70,82)(H,71,85)(H,74,83)(H,75,88)(H,76,89)(H,77,87)(H,78,90)(H,79,91)(H,80,86)/t40-,47+,50+,51+,52+,53+,54-,55+,58+/m1/s1