2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]oxy-phenyl-methyl]phenyl]pyridine-4-carboxylic acid

Systemtic Name: 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]oxy-phenyl-methyl]phenyl]pyridine-4-carboxylic acid Openeye Name: 2-[4-[[(1S)-1-(cyanomethylcarbamoyl)-3-methyl-butoxy]-phenyl-methyl]phenyl]pyridine-4-carboxylic acid CAS Name: 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]-4-pyridinecarboxylic acid IUPAC Name: 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid Traditional Name: 2-[4-[[(1S)-1-(cyanomethylcarbamoyl)-3-methyl-butoxy]-phenyl-methyl]phenyl]isonicotinic acid Formula: C27H27N3O4 MolecularWeight: 457.52098

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H27N3O4/c1-18(2)16-24(26(31)30-15-13-28)34-25(20-6-4-3-5-7-20)21-10-8-19(9-11-21)23-17-22(27(32)33)12-14-29-23/h3-12,14,17-18,24-25H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t24-,25?/m0/s1