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

Systemtic Name: 3-nitro-4-[(2S)-3-oxidanylidene-2-(phenylmethyl)-4-(3-phenylpropyl)-2H-pyrazin-1-yl]benzoic acid Openeye Name: 4-[(2S)-2-benzyl-3-oxo-4-(3-phenylpropyl)-2H-pyrazin-1-yl]-3-nitro-benzoic acid CAS Name: 3-nitro-4-[(2S)-3-oxo-2-(phenylmethyl)-4-(3-phenylpropyl)-2H-pyrazin-1-yl]benzoic acid IUPAC Name: 4-[(2S)-2-benzyl-3-oxo-4-(3-phenylpropyl)-2H-pyrazin-1-yl]-3-nitrobenzoic acid Traditional Name: 4-[(2S)-2-benzyl-3-keto-4-(3-phenylpropyl)-2H-pyrazin-1-yl]-3-nitro-benzoic acid Formula: C27H25N3O5 MolecularWeight: 471.5045

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCN2C=CN(C(C2=O)CC3=CC=CC=C3)C4=C(C=C(C=C4)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCCN2C=CN([C@H](C2=O)CC3=CC=CC=C3)C4=C(C=C(C=C4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C27H25N3O5/c31-26-25(18-21-10-5-2-6-11-21)29(23-14-13-22(27(32)33)19-24(23)30(34)35)17-16-28(26)15-7-12-20-8-3-1-4-9-20/h1-6,8-11,13-14,16-17,19,25H,7,12,15,18H2,(H,32,33)/t25-/m0/s1