ethyl 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]oxy-phenyl-methyl]phenyl]benzoate

Systemtic Name: ethyl 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]oxy-phenyl-methyl]phenyl]benzoate Openeye Name: ethyl 4-[4-[[(1S)-1-(cyanomethylcarbamoyl)-3-methyl-butoxy]-phenyl-methyl]phenyl]benzoate CAS Name: 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]benzoate Traditional Name: 4-[4-[[(1S)-1-(cyanomethylcarbamoyl)-3-methyl-butoxy]-phenyl-methyl]phenyl]benzoic acid ethyl ester Formula: C30H32N2O4 MolecularWeight: 484.58608

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)OC(CC(C)C)C(=O)NCC#N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)O[C@@H](CC(C)C)C(=O)NCC#N

InChI

InChI=1S/C30H32N2O4/c1-4-35-30(34)26-16-12-23(13-17-26)22-10-14-25(15-11-22)28(24-8-6-5-7-9-24)36-27(20-21(2)3)29(33)32-19-18-31/h5-17,21,27-28H,4,19-20H2,1-3H3,(H,32,33)/t27-,28?/m0/s1