(3S,6S,9R,12S,15S,23S)-15-azanyl-6-(4-azanylbutyl)-12-(1H-indol-3-ylmethyl)-N,N-dimethyl-3,9-bis(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

Systemtic Name: (3S,6S,9R,12S,15S,23S)-15-azanyl-6-(4-azanylbutyl)-12-(1H-indol-3-ylmethyl)-N,N-dimethyl-3,9-bis(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide Openeye Name: (3S,6S,9R,12S,15S,23S)-15-amino-6-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-N,N-dimethyl-3,9-bis(2-naphthylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide CAS Name: (3S,6S,9R,12S,15S,23S)-15-amino-6-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-N,N-dimethyl-3,9-bis(2-naphthalenylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide IUPAC Name: (3S,6S,9R,12S,15S,23S)-15-amino-6-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-N,N-dimethyl-3,9-bis(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide Traditional Name: (3S,6S,9R,12S,15S,23S)-15-amino-6-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaketo-N,N-dimethyl-3,9-bis(2-naphthylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide Formula: C55H66N10O7 MolecularWeight: 979.17534

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C1CCCCNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCCN)CC4=CC5=CC=CC=C5C=C4)CC6=CNC7=CC=CC=C76)N

Isomeric SMILES

CN(C)C(=O)[C@@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCCN)CC4=CC5=CC=CC=C5C=C4)CC6=CNC7=CC=CC=C76)N

InChI

InChI=1S/C55H66N10O7/c1-65(2)55(72)45-20-10-12-26-58-49(66)32-42(57)50(67)62-48(31-40-33-59-43-18-8-7-17-41(40)43)54(71)64-46(29-34-21-23-36-13-3-5-15-38(36)27-34)52(69)60-44(19-9-11-25-56)51(68)63-47(53(70)61-45)30-35-22-24-37-14-4-6-16-39(37)28-35/h3-8,13-18,21-24,27-28,33,42,44-48,59H,9-12,19-20,25-26,29-32,56-57H2,1-2H3,(H,58,66)(H,60,69)(H,61,70)(H,62,67)(H,63,68)(H,64,71)/t42-,44-,45-,46+,47-,48-/m0/s1