3-(4-isothiocyanatophenyl)-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-isothiocyanatophenyl)-5-oxidanylidene-5-[[2-oxidanyl-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]pentanoic acid Openeye Name: 5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-3-(4-isothiocyanatophenyl)-5-oxo-pentanoic acid CAS Name: 5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-3-(4-isothiocyanatophenyl)-5-oxopentanoic acid IUPAC Name: 5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-3-(4-isothiocyanatophenyl)-5-oxopentanoic acid Traditional Name: 5-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-3-(4-isothiocyanatophenyl)-5-keto-valeric acid Formula: C29H42N6O10S MolecularWeight: 666.74298

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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=C=S)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=C=S)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C29H42N6O10S/c36-24(15-30-25(37)13-22(14-26(38)39)21-1-3-23(4-2-21)31-20-46)16-32-5-7-33(17-27(40)41)9-11-35(19-29(44)45)12-10-34(8-6-32)18-28(42)43/h1-4,22,24,36H,5-19H2,(H,30,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)