2-[4-(carboxymethyl)-7,10-bis[2-(dioxidanyl)ethyl]-3-[[4-[2-[methyl-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]ethanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4-(carboxymethyl)-7,10-bis[2-(dioxidanyl)ethyl]-3-[[4-[2-[methyl-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]ethanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[methyl-[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]-1-oxoethyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[4-[[2-[5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoyl-methyl-amino]acetyl]amino]benzyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C36H58N8O11S MolecularWeight: 810.95772

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)NC1=CC=C(C=C1)CC2CN(CCN(CCN(CCN2CC(=O)O)CCOO)CCOO)CC(=O)O)C(=O)CCCCC3C4C(CS3)NC(=O)N4

Isomeric SMILES

CN(CC(=O)NC1=CC=C(C=C1)CC2CN(CCN(CCN(CCN2CC(=O)O)CCOO)CCOO)CC(=O)O)C(=O)CCCCC3C4C(CS3)NC(=O)N4

InChI

InChI=1S/C36H58N8O11S/c1-40(32(46)5-3-2-4-30-35-29(25-56-30)38-36(51)39-35)22-31(45)37-27-8-6-26(7-9-27)20-28-21-43(23-33(47)48)13-12-41(16-18-54-52)10-11-42(17-19-55-53)14-15-44(28)24-34(49)50/h6-9,28-30,35,52-53H,2-5,10-25H2,1H3,(H,37,45)(H,47,48)(H,49,50)(H2,38,39,51)