3-(4-methyl-3-nitro-phenyl)-3-[2-[4-(pyridin-2-ylamino)butanoylamino]ethanoylamino]propanoic acid

Systemtic Name: 3-(4-methyl-3-nitro-phenyl)-3-[2-[4-(pyridin-2-ylamino)butanoylamino]ethanoylamino]propanoic acid Openeye Name: 3-(4-methyl-3-nitro-phenyl)-3-[[2-[4-(2-pyridylamino)butanoylamino]acetyl]amino]propanoic acid CAS Name: 3-(4-methyl-3-nitrophenyl)-3-[[1-oxo-2-[[1-oxo-4-(2-pyridinylamino)butyl]amino]ethyl]amino]propanoic acid IUPAC Name: 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid Traditional Name: 3-(4-methyl-3-nitro-phenyl)-3-[[2-[4-(2-pyridylamino)butanoylamino]acetyl]amino]propionic acid Formula: C21H25N5O6 MolecularWeight: 443.4531

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(CC(=O)O)NC(=O)CNC(=O)CCCNC2=CC=CC=N2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(CC(=O)O)NC(=O)CNC(=O)CCCNC2=CC=CC=N2)[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O6/c1-14-7-8-15(11-17(14)26(31)32)16(12-21(29)30)25-20(28)13-24-19(27)6-4-10-23-18-5-2-3-9-22-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30)