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

Systemtic Name: 2-[3-[[4-[6-[[6-[[4-[[1,4-bis(carboxymethyl)-7,10-bis[2-(dioxidanyl)ethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]amino]-6-oxidanylidene-hexyl]-[4-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl]amino]hexanoylamino]phenyl]methyl]-4-(carboxymethyl)-7,10-bis[2-(dioxidanyl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[3-[[4-[6-[[6-[4-[[1,4-bis(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-oxo-hexyl]-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl]amino]hexanoylamino]phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[3-[[4-[[6-[[6-[4-[[1,4-bis(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-oxohexyl]-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl]amino]-1-oxohexyl]amino]phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[3-[[4-[6-[[6-[4-[[1,4-bis(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-oxohexyl]-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butyl]amino]hexanoylamino]phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[3-[4-[6-[[6-[4-[[1,4-bis(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-keto-hexyl]-[4-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)butyl]amino]hexanoylamino]benzyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C67H111N13O19S MolecularWeight: 1434.73894

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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)CCCCCN(CCCCCC(=O)NC3=CC=C(C=C3)CC4CN(CCN(CCN(CCN4CC(=O)O)CCOO)CCOO)CC(=O)O)CCCCC5C6C(CS5)NC(=O)N6)CC(=O)O)CCOO

Isomeric SMILES

C1CN(CCN(C(CN(CCN1CCOO)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CCCCCN(CCCCCC(=O)NC3=CC=C(C=C3)CC4CN(CCN(CCN(CCN4CC(=O)O)CCOO)CCOO)CC(=O)O)CCCCC5C6C(CS5)NC(=O)N6)CC(=O)O)CCOO

InChI

InChI=1S/C67H111N13O19S/c81-60(68-54-16-12-52(13-17-54)43-56-45-77(47-62(83)84)29-27-73(35-39-96-92)23-25-75(37-41-98-94)31-33-79(56)49-64(87)88)10-3-1-6-20-72(22-8-5-9-59-66-58(51-100-59)70-67(91)71-66)21-7-2-4-11-61(82)69-55-18-14-53(15-19-55)44-57-46-78(48-63(85)86)30-28-74(36-40-97-93)24-26-76(38-42-99-95)32-34-80(57)50-65(89)90/h12-19,56-59,66,92-95H,1-11,20-51H2,(H,68,81)(H,69,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,71,91)