2-[[2,6-dimethyl-4-[4-oxidanylidene-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxidanylidene-7-[[[1-(triphenylmethyl)imidazol-2-yl]amino]methyl]-2,3-dihydroquinolin-1-ium-1-yl]carbonylamino]propanoate

Systemtic Name: 2-[[2,6-dimethyl-4-[4-oxidanylidene-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxidanylidene-7-[[[1-(triphenylmethyl)imidazol-2-yl]amino]methyl]-2,3-dihydroquinolin-1-ium-1-yl]carbonylamino]propanoate Openeye Name: 2-[[4-[4-[3-[2-[2-[3-(benzyloxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxo-butoxy]-2,6-dimethyl-phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinolin-1-ium-1-carbonyl]amino]propanoate CAS Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[[1-methyl-4-oxo-7-[[[1-(triphenylmethyl)-2-imidazolyl]amino]methyl]-2,3-dihydroquinolin-1-ium-1-yl]-oxomethyl]amino]propanoate IUPAC Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinolin-1-ium-1-carbonyl]amino]propanoate Traditional Name: 2-[[4-[4-[3-[2-[2-[3-(benzyloxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-keto-butoxy]-2,6-dimethyl-phenyl]sulfonylamino]-3-[[4-keto-1-methyl-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinolin-1-ium-1-carbonyl]amino]propionate Formula: C67H78N8O13S MolecularWeight: 1235.44702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)[N+]2(CCC(=O)C3=C2C=C(C=C3)CNC4=NC=CN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C)C(=O)[O-])C)OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCC8=CC=CC=C8

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)[N+]2(CCC(=O)C3=C2C=C(C=C3)CNC4=NC=CN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C)C(=O)[O-])C)OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCC8=CC=CC=C8

InChI

InChI=1S/C67H78N8O13S/c1-49-43-56(87-38-16-27-61(77)68-31-17-36-84-39-41-86-42-40-85-37-18-32-70-66(81)88-48-51-19-8-4-9-20-51)44-50(2)62(49)89(82,83)73-58(63(78)79)47-72-65(80)75(3)35-30-60(76)57-29-28-52(45-59(57)75)46-71-64-69-33-34-74(64)67(53-21-10-5-11-22-53,54-23-12-6-13-24-54)55-25-14-7-15-26-55/h4-15,19-26,28-29,33-34,43-45,58,73H,16-18,27,30-32,35-42,46-48H2,1-3H3,(H4-,68,69,70,71,72,77,78,79,80,81)