(phenylmethyl) 4-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate Openeye Name: benzyl 4-methyl-3-[2-(methylamino)-2-oxo-ethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate CAS Name: 4-methyl-3-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-methyl-3-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate Traditional Name: 3-[2-keto-2-(methylamino)ethyl]-4-methyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid benzyl ester Formula: C20H33N5O3 MolecularWeight: 391.50772

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)CC1CN(CCNCCNCCN1C)C(=O)OCC2=CC=CC=C2

Isomeric SMILES

CNC(=O)CC1CN(CCNCCNCCN1C)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C20H33N5O3/c1-21-19(26)14-18-15-25(13-11-23-9-8-22-10-12-24(18)2)20(27)28-16-17-6-4-3-5-7-17/h3-7,18,22-23H,8-16H2,1-2H3,(H,21,26)