3-(4-methyl-3-nitro-phenyl)-3-[2-[5-(pyrimidin-2-ylamino)pentanoylamino]ethanoylamino]propanoic acid

Systemtic Name: 3-(4-methyl-3-nitro-phenyl)-3-[2-[5-(pyrimidin-2-ylamino)pentanoylamino]ethanoylamino]propanoic acid Openeye Name: 3-(4-methyl-3-nitro-phenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid CAS Name: 3-(4-methyl-3-nitrophenyl)-3-[[1-oxo-2-[[1-oxo-5-(2-pyrimidinylamino)pentyl]amino]ethyl]amino]propanoic acid IUPAC Name: 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid Traditional Name: 3-(4-methyl-3-nitro-phenyl)-3-[[2-[5-(2-pyrimidylamino)pentanoylamino]acetyl]amino]propionic acid Formula: C21H26N6O6 MolecularWeight: 458.46774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(CC(=O)O)NC(=O)CNC(=O)CCCCNC2=NC=CC=N2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(CC(=O)O)NC(=O)CNC(=O)CCCCNC2=NC=CC=N2)[N+](=O)[O-]

InChI

InChI=1S/C21H26N6O6/c1-14-6-7-15(11-17(14)27(32)33)16(12-20(30)31)26-19(29)13-25-18(28)5-2-3-8-22-21-23-9-4-10-24-21/h4,6-7,9-11,16H,2-3,5,8,12-13H2,1H3,(H,25,28)(H,26,29)(H,30,31)(H,22,23,24)