2-[[2,6-dimethyl-4-[4-oxidanylidene-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[2-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]-1,3-dihydroindazol-5-yl]carbonylamino]propanoic acid

Systemtic Name: 2-[[2,6-dimethyl-4-[4-oxidanylidene-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[2-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]-1,3-dihydroindazol-5-yl]carbonylamino]propanoic acid Openeye Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[2-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]-1,3-dihydroindazole-5-carbonyl]amino]propanoic acid CAS Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[oxo-[2-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]-1,3-dihydroindazol-5-yl]methyl]amino]propanoic acid IUPAC Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[2-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]-1,3-dihydroindazole-5-carbonyl]amino]propanoic acid Traditional Name: 2-[[4-[4-keto-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butoxy]-2,6-dimethyl-phenyl]sulfonylamino]-3-[[2-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]indazoline-5-carbonyl]amino]propionic acid Formula: C48H72N12O14S MolecularWeight: 1073.22228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CC3=C(C=C2)NN(C3)CCNC4=NCCCC4)C(=O)O)C)OCCCC(=O)NCCNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CC3=C(C=C2)NN(C3)CCNC4=NCCCC4)C(=O)O)C)OCCCC(=O)NCCNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C48H72N12O14S/c1-33-24-37(25-34(2)46(33)75(72,73)55-39(48(70)71)27-53-47(69)35-8-9-38-36(26-35)28-60(54-38)14-13-50-40-6-3-4-10-49-40)74-23-5-7-41(61)51-11-12-52-42(62)29-56-15-17-57(30-43(63)64)19-21-59(32-45(67)68)22-20-58(18-16-56)31-44(65)66/h8-9,24-26,39,54-55H,3-7,10-23,27-32H2,1-2H3,(H,49,50)(H,51,61)(H,52,62)(H,53,69)(H,63,64)(H,65,66)(H,67,68)(H,70,71)