3-[(3'S,6'R,9'S,15'R,23'S)-15'-[[(2R)-2-acetamidohexanoyl]amino]-23'-aminocarbonyl-3'-(1H-indol-3-ylmethyl)-9'-(naphthalen-2-ylmethyl)-2',5',8',11',14',17'-hexakis(oxidanylidene)spiro[1,3-dihydroindene-2,12'-1,4,7,10,13,18-hexazacyclotricosane]-6'-yl]propyl-[bis(azanyl)methylidene]azanium

Systemtic Name: 3-[(3'S,6'R,9'S,15'R,23'S)-15'-[[(2R)-2-acetamidohexanoyl]amino]-23'-aminocarbonyl-3'-(1H-indol-3-ylmethyl)-9'-(naphthalen-2-ylmethyl)-2',5',8',11',14',17'-hexakis(oxidanylidene)spiro[1,3-dihydroindene-2,12'-1,4,7,10,13,18-hexazacyclotricosane]-6'-yl]propyl-[bis(azanyl)methylidene]azanium Openeye Name: 3-[(3S,6R,9S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-23-carbamoyl-3-(1H-indol-3-ylmethyl)-9-(2-naphthylmethyl)-2,5,8,11,14,17-hexaoxo-spiro[1,4,7,10,13,18-hexazacyclotricosane-12,2'-indane]-6-yl]propyl-(diaminomethylene)ammonium CAS Name: 3-[(3'S,6'R,9'S,15'R,23'S)-15'-[[(2R)-2-acetamido-1-oxohexyl]amino]-23'-carbamoyl-3'-(1H-indol-3-ylmethyl)-9'-(2-naphthalenylmethyl)-2',5',8',11',14',17'-hexaoxo-6'-spiro[1,3-dihydroindene-2,12'-1,4,7,10,13,18-hexazacyclotricosane]yl]propyl-(diaminomethylidene)ammonium IUPAC Name: 3-[(3'S,6'R,9'S,15'R,23'S)-15'-[[(2R)-2-acetamidohexanoyl]amino]-23'-carbamoyl-3'-(1H-indol-3-ylmethyl)-9'-(naphthalen-2-ylmethyl)-2',5',8',11',14',17'-hexaoxospiro[1,3-dihydroindene-2,12'-1,4,7,10,13,18-hexazacyclotricosane]-6'-yl]propyl-(diaminomethylidene)azanium Traditional Name: 3-[(3S,6R,9S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-23-carbamoyl-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaketo-9-(2-naphthylmethyl)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,2'-indane]-6-yl]propyl-(diaminomethylene)ammonium Formula: C58H74N13O9+ MolecularWeight: 1097.28986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2(CC3=CC=CC=C3C2)NC1=O)CC4=CC5=CC=CC=C5C=C4)CCC[NH+]=C(N)N)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C2(CC3=CC=CC=C3C2)NC1=O)CC4=CC5=CC=CC=C5C=C4)CCC[NH+]=C(N)N)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

InChI

InChI=1S/C58H73N13O9/c1-3-4-19-44(65-34(2)72)51(75)69-48-30-49(73)62-25-12-11-21-43(50(59)74)66-54(78)47(29-40-33-64-42-20-10-9-18-41(40)42)68-52(76)45(22-13-26-63-57(60)61)67-53(77)46(28-35-23-24-36-14-5-6-15-37(36)27-35)70-56(80)58(71-55(48)79)31-38-16-7-8-17-39(38)32-58/h5-10,14-18,20,23-24,27,33,43-48,64H,3-4,11-13,19,21-22,25-26,28-32H2,1-2H3,(H2,59,74)(H,62,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,75)(H,70,80)(H,71,79)(H4,60,61,63)/p+1/t43-,44+,45+,46-,47-,48+/m0/s1