(4R)-5-[[1-[2-[4-[3,5-dimethyl-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-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]methyl]pentanoic acid; indium(3+)

Systemtic Name: (4R)-5-[[1-[2-[4-[3,5-dimethyl-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-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]methyl]pentanoic acid; indium(3+) Openeye Name: (4R)-5-[[4-hydroxy-1-[2-[4-[4-[[(1S)-2-hydroxy-2-oxo-1-[[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)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]methyl]pentanoic acid; indium(3+) CAS Name: (4R)-5-[[5-hydroxy-1-[2-[[4-[4-[[(2S)-1-hydroxy-1-oxo-3-[[oxo-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)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]methyl]pentanoic acid; indium(3+) IUPAC Name: (4R)-5-[[5-hydroxy-1-[2-[4-[4-[[(2S)-1-hydroxy-1-oxo-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-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]methyl]pentanoic acid; indium(3+) Traditional Name: (4R)-5-[[4-hydroxy-1-[2-[4-[4-[[(1S)-2-hydroxy-2-keto-1-[[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)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]methyl]valeric acid; indium(3+) Formula: C60H88InN14O20S+3 MolecularWeight: 1472.30552

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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=NCCCC4)C(=O)O)C)OCCCC(=O)NCCNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O.[In+3]

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)N[C@@H](CNC(=O)C2=CC3=C(C=C2)N(N=C3)CCCNC4=NCCCC4)C(=O)O)C)OCCCC(=O)NCCNC(=O)C(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CNC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O.[In+3]

InChI

InChI=1S/C60H88N14O20S.In/c1-39-29-44(30-40(2)56(39)95(92,93)69-46(60(90)91)34-66-57(87)41-9-12-47-43(31-41)33-67-74(47)19-6-16-62-48-7-3-4-15-61-48)94-28-5-8-49(75)63-17-18-64-59(89)45(11-14-52(79)80)68-58(88)42(10-13-51(77)78)32-65-50(76)35-70-20-22-71(36-53(81)82)24-26-73(38-55(85)86)27-25-72(23-21-70)37-54(83)84;/h9,12,29-31,33,42,45-46,69H,3-8,10-11,13-28,32,34-38H2,1-2H3,(H,61,62)(H,63,75)(H,64,89)(H,65,76)(H,66,87)(H,68,88)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,90,91);/q;+3/t42-,45?,46+;/m1./s1