2-[[2-benzamido-3-[3-[1-(2-ethoxy-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]prop-2-enoyl]amino]pentanoic acid

Systemtic Name: 2-[[2-benzamido-3-[3-[1-(2-ethoxy-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]prop-2-enoyl]amino]pentanoic acid Openeye Name: 2-[[2-benzamido-3-[3-[1-(2-ethoxy-2-oxo-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]prop-2-enoyl]amino]pentanoic acid CAS Name: 2-[[2-benzamido-3-[3-[1-(2-ethoxy-2-oxoethyl)-3-pyridin-1-iumyl]-1-phenyl-4-pyrazolyl]-1-oxoprop-2-enyl]amino]pentanoic acid IUPAC Name: 2-[[2-benzamido-3-[3-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]pentanoic acid Traditional Name: 2-[[2-benzamido-3-[3-[1-(2-ethoxy-2-keto-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]acryloyl]amino]valeric acid Formula: C33H34N5O6+ MolecularWeight: 596.65296

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)O)NC(=O)C(=CC1=CN(N=C1C2=C[N+](=CC=C2)CC(=O)OCC)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCC(C(=O)O)NC(=O)C(=CC1=CN(N=C1C2=C[N+](=CC=C2)CC(=O)OCC)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C33H33N5O6/c1-3-12-27(33(42)43)34-32(41)28(35-31(40)23-13-7-5-8-14-23)19-25-21-38(26-16-9-6-10-17-26)36-30(25)24-15-11-18-37(20-24)22-29(39)44-4-2/h5-11,13-21,27H,3-4,12,22H2,1-2H3,(H2-,34,35,40,41,42,43)/p+1