2-[2-[[2-[[1-azanyl-3-[[3-azanyl-2-(methylamino)-3-oxidanylidene-propyl]disulfanyl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-[2-[2-oxidanidylprop-2-enyl(2-oxidanylidenepropyl)amino]ethyl]amino]ethanoate; gadolinium(3+); hydrate

Systemtic Name: 2-[2-[[2-[[1-azanyl-3-[[3-azanyl-2-(methylamino)-3-oxidanylidene-propyl]disulfanyl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-[2-[2-oxidanidylprop-2-enyl(2-oxidanylidenepropyl)amino]ethyl]amino]ethanoate; gadolinium(3+); hydrate Openeye Name: 2-[2-[acetonyl(2-oxidoallyl)amino]ethyl-[2-[[2-[[2-amino-1-[[[3-amino-2-(methylamino)-3-oxo-propyl]disulfanyl]methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]acetate; gadolinium(3+); hydrate CAS Name: 2-[2-[[2-[[1-amino-3-[[3-amino-2-(methylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxido-2-oxoethyl)amino]ethyl-[2-[2-oxidoprop-2-enyl(2-oxopropyl)amino]ethyl]amino]acetate; gadolinium(3+); hydrate IUPAC Name: 2-[2-[[2-[[1-amino-3-[[3-amino-2-(methylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxido-2-oxoethyl)amino]ethyl-[2-[2-oxidoprop-2-enyl(2-oxopropyl)amino]ethyl]amino]acetate; gadolinium(3+); hydrate Traditional Name: 2-[2-[acetonyl(2-oxidoallyl)amino]ethyl-[2-[[2-[[2-amino-1-[[[3-amino-3-keto-2-(methylamino)propyl]disulfanyl]methyl]-2-keto-ethyl]amino]-2-keto-ethyl]-(2-keto-2-oxido-ethyl)amino]ethyl]amino]acetate; gadolinium(3+); hydrate Formula: C23H40GdN7O10S2 MolecularWeight: 795.9846

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN(CCN(CCN(CC(=O)NC(CSSCC(C(=O)N)NC)C(=O)N)CC(=O)[O-])CC(=O)[O-])CC(=C)[O-].O.[Gd+3]

Isomeric SMILES

CC(=O)CN(CCN(CCN(CC(=O)NC(CSSCC(C(=O)N)NC)C(=O)N)CC(=O)[O-])CC(=O)[O-])CC(=C)[O-].O.[Gd+3]

InChI

InChI=1S/C23H41N7O9S2.Gd.H2O/c1-15(31)8-29(9-16(2)32)6-4-28(11-20(34)35)5-7-30(12-21(36)37)10-19(33)27-18(23(25)39)14-41-40-13-17(26-3)22(24)38;;/h17-18,26,31H,1,4-14H2,2-3H3,(H2,24,38)(H2,25,39)(H,27,33)(H,34,35)(H,36,37);;1H2/q;+3;/p-3