2-[4-(carboxymethyl)-7,10-bis[2-(dioxidanyl)ethyl]-3-[[4-[2-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoylamino]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-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[1-oxo-2-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]propyl]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-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propanoylamino]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)pentanoylamino]propanoylamino]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:

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

Isomeric SMILES

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

InChI

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