(phenylmethyl) 7-cyano-6,21-bis(oxidanylidene)-5-(phenoxycarbonylamino)henicosanoate

Systemtic Name: (phenylmethyl) 7-cyano-6,21-bis(oxidanylidene)-5-(phenoxycarbonylamino)henicosanoate Openeye Name: benzyl 7-cyano-6,21-dioxo-5-(phenoxycarbonylamino)henicosanoate CAS Name: 7-cyano-6,21-dioxo-5-[[oxo(phenoxy)methyl]amino]heneicosanoic acid (phenylmethyl) ester IUPAC Name: benzyl 7-cyano-6,21-dioxo-5-(phenoxycarbonylamino)henicosanoate Traditional Name: 5-(carbophenoxyamino)-7-cyano-6,21-diketo-heneicosanoic acid benzyl ester Formula: C36H48N2O6 MolecularWeight: 604.77612

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CCCC(C(=O)C(CCCCCCCCCCCCCC=O)C#N)NC(=O)OC2=CC=CC=C2

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CCCC(C(=O)C(CCCCCCCCCCCCCC=O)C#N)NC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C36H48N2O6/c37-28-31(22-15-9-7-5-3-1-2-4-6-8-10-18-27-39)35(41)33(38-36(42)44-32-23-16-12-17-24-32)25-19-26-34(40)43-29-30-20-13-11-14-21-30/h11-14,16-17,20-21,23-24,27,31,33H,1-10,15,18-19,22,25-26,29H2,(H,38,42)