2-[[2,6-dimethyl-4-[4-oxidanylidene-4-[3-[2-[2-[3-[[3-(4-sulfooxyphenyl)-2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxidanylidene-quinolin-3-yl]carbonylamino]propanoic acid

Systemtic Name: 2-[[2,6-dimethyl-4-[4-oxidanylidene-4-[3-[2-[2-[3-[[3-(4-sulfooxyphenyl)-2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxidanylidene-quinolin-3-yl]carbonylamino]propanoic acid Openeye Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-[[3-(4-sulfooxyphenyl)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-quinoline-3-carbonyl]amino]propanoic acid CAS Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-[[1-oxo-2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-3-(4-sulfooxyphenyl)propyl]amino]propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-3-quinolinyl]-oxomethyl]amino]propanoic acid IUPAC Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-[[3-(4-sulfooxyphenyl)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid Traditional Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-keto-1-methyl-quinoline-3-carbonyl]amino]-2-[[4-[4-keto-4-[3-[2-[2-[3-[[3-(4-sulfoxyphenyl)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butoxy]-2,6-dimethyl-phenyl]sulfonylamino]propionic acid Formula: C65H91N13O23S2 MolecularWeight: 1486.62134

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)CNC4=NC=CN4)C)C(=O)O)C)OCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CC5=CC=C(C=C5)OS(=O)(=O)O)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)CNC4=NC=CN4)C)C(=O)O)C)OCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CC5=CC=C(C=C5)OS(=O)(=O)O)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C65H91N13O23S2/c1-44-33-49(34-45(2)61(44)102(92,93)73-53(64(90)91)38-70-62(88)51-39-74(3)54-36-47(10-13-50(54)60(51)87)37-71-65-68-16-17-69-65)100-28-4-7-55(79)66-14-5-26-97-29-31-99-32-30-98-27-6-15-67-63(89)52(35-46-8-11-48(12-9-46)101-103(94,95)96)72-56(80)40-75-18-20-76(41-57(81)82)22-24-78(43-59(85)86)25-23-77(21-19-75)42-58(83)84/h8-13,16-17,33-34,36,39,52-53,73H,4-7,14-15,18-32,35,37-38,40-43H2,1-3H3,(H,66,79)(H,67,89)(H,70,88)(H,72,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91)(H2,68,69,71)(H,94,95,96)