5-[[1-[2-[4-[3,5-dimethyl-4-[[1-oxidanyl-1-oxidanylidene-3-[[1-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]indazol-5-yl]carbonylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]ethylamino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]pentanoic acid

Systemtic Name: 5-[[1-[2-[4-[3,5-dimethyl-4-[[1-oxidanyl-1-oxidanylidene-3-[[1-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]indazol-5-yl]carbonylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]ethylamino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-4-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]pentanoic acid Openeye Name: 5-[[4-hydroxy-1-[2-[4-[4-[[2-hydroxy-2-oxo-1-[[[1-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]indazole-5-carbonyl]amino]methyl]ethyl]sulfamoyl]-3,5-dimethyl-phenoxy]butanoylamino]ethylcarbamoyl]-4-oxo-butyl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid CAS Name: 5-[[5-hydroxy-1-[2-[[4-[4-[[1-hydroxy-1-oxo-3-[[oxo-[1-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]-5-indazolyl]methyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]-1-oxobutyl]amino]ethylamino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]pentanoic acid IUPAC Name: 5-[[5-hydroxy-1-[2-[4-[4-[[1-hydroxy-1-oxo-3-[[1-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid Traditional Name: 5-[[4-hydroxy-1-[2-[4-[4-[[2-hydroxy-2-keto-1-[[[1-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethyl]indazole-5-carbonyl]amino]methyl]ethyl]sulfamoyl]-3,5-dimethyl-phenoxy]butanoylamino]ethylcarbamoyl]-4-keto-butyl]amino]-5-keto-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]valeric acid Formula: C58H84N14O20S MolecularWeight: 1329.43436

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C58H84N14O20S/c1-37-28-41(29-38(2)54(37)93(90,91)67-44(58(88)89)32-63-55(85)39-8-11-45-40(30-39)31-64-72(45)18-17-60-46-6-3-4-14-59-46)92-27-5-7-47(73)61-15-16-62-56(86)42(9-12-49(75)76)66-57(87)43(10-13-50(77)78)65-48(74)33-68-19-21-69(34-51(79)80)23-25-71(36-53(83)84)26-24-70(22-20-68)35-52(81)82/h8,11,28-31,42-44,67H,3-7,9-10,12-27,32-36H2,1-2H3,(H,59,60)(H,61,73)(H,62,86)(H,63,85)(H,65,74)(H,66,87)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,88,89)