5-[[1-[2-[4-[3,5-dimethyl-4-[[1-oxidanyl-1-oxidanylidene-3-[[1-[3-(pyridin-2-ylamino)propyl]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-[3-(pyridin-2-ylamino)propyl]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-[3-(2-pyridylamino)propyl]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-[3-(2-pyridinylamino)propyl]-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-[3-(pyridin-2-ylamino)propyl]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-[3-(2-pyridylamino)propyl]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: C59H82N14O20S MolecularWeight: 1339.42918

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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)CCCNC4=CC=CC=N4)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)CCCNC4=CC=CC=N4)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/C59H82N14O20S/c1-38-29-42(30-39(2)55(38)94(91,92)68-45(59(89)90)33-64-56(86)40-9-12-46-41(31-40)32-65-73(46)19-6-16-61-47-7-3-4-15-60-47)93-28-5-8-48(74)62-17-18-63-57(87)43(10-13-50(76)77)67-58(88)44(11-14-51(78)79)66-49(75)34-69-20-22-70(35-52(80)81)24-26-72(37-54(84)85)27-25-71(23-21-69)36-53(82)83/h3-4,7,9,12,15,29-32,43-45,68H,5-6,8,10-11,13-14,16-28,33-37H2,1-2H3,(H,60,61)(H,62,74)(H,63,87)(H,64,86)(H,66,75)(H,67,88)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,89,90)