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

Systemtic Name: 2-[4-(carboxymethyl)-7,10-bis[2-(dioxidanyl)ethyl]-3-[[4-[6-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]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-6-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]hexyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[4-[6-[5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]benzyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C39H64N8O11S MolecularWeight: 853.03746

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C(CN(CCN1CCOO)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)CC(=O)O)CCOO

Isomeric SMILES

C1CN(CCN(C(CN(CCN1CCOO)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)CC(=O)O)CCOO

InChI

InChI=1S/C39H64N8O11S/c48-34(7-4-3-6-33-38-32(28-59-33)42-39(54)43-38)40-13-5-1-2-8-35(49)41-30-11-9-29(10-12-30)24-31-25-46(26-36(50)51)17-16-44(20-22-57-55)14-15-45(21-23-58-56)18-19-47(31)27-37(52)53/h9-12,31-33,38,55-56H,1-8,13-28H2,(H,40,48)(H,41,49)(H,50,51)(H,52,53)(H2,42,43,54)