4-[(2S)-4-(2-methylpropyl)-3-oxidanylidene-2-(phenylmethyl)-2H-pyrazin-1-yl]-3-nitro-benzoic acid

Systemtic Name: 4-[(2S)-4-(2-methylpropyl)-3-oxidanylidene-2-(phenylmethyl)-2H-pyrazin-1-yl]-3-nitro-benzoic acid Openeye Name: 4-[(2S)-2-benzyl-4-isobutyl-3-oxo-2H-pyrazin-1-yl]-3-nitro-benzoic acid CAS Name: 4-[(2S)-4-(2-methylpropyl)-3-oxo-2-(phenylmethyl)-2H-pyrazin-1-yl]-3-nitrobenzoic acid IUPAC Name: 4-[(2S)-2-benzyl-4-(2-methylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-nitrobenzoic acid Traditional Name: 4-[(2S)-2-benzyl-4-isobutyl-3-keto-2H-pyrazin-1-yl]-3-nitro-benzoic acid Formula: C22H23N3O5 MolecularWeight: 409.43512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=CN(C(C1=O)CC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CN1C=CN([C@H](C1=O)CC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O5/c1-15(2)14-23-10-11-24(20(21(23)26)12-16-6-4-3-5-7-16)18-9-8-17(22(27)28)13-19(18)25(29)30/h3-11,13,15,20H,12,14H2,1-2H3,(H,27,28)/t20-/m0/s1