3-(4-aminophenyl)-5-oxidanylidene-5-[[2-oxidanyl-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]pentanoic acid

Systemtic Name: 3-(4-aminophenyl)-5-oxidanylidene-5-[[2-oxidanyl-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]pentanoic acid Openeye Name: 3-(4-aminophenyl)-5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-5-oxo-pentanoic acid CAS Name: 3-(4-aminophenyl)-5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-5-oxopentanoic acid IUPAC Name: 3-(4-aminophenyl)-5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-5-oxopentanoic acid Traditional Name: 3-(4-aminophenyl)-5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-5-keto-valeric acid Formula: C28H44N6O10 MolecularWeight: 624.68316

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)CC(CC(=O)O)C2=CC=C(C=C2)N)O)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CNC(=O)CC(CC(=O)O)C2=CC=C(C=C2)N)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C28H44N6O10/c29-22-3-1-20(2-4-22)21(14-25(37)38)13-24(36)30-15-23(35)16-31-5-7-32(17-26(39)40)9-11-34(19-28(43)44)12-10-33(8-6-31)18-27(41)42/h1-4,21,23,35H,5-19,29H2,(H,30,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)