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

Systemtic Name: methyl 3-(4-methyl-3-nitro-phenyl)-3-[2-[5-(pyrimidin-2-ylamino)pentanoylamino]ethanoylamino]propanoate Openeye Name: methyl 3-(4-methyl-3-nitro-phenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate CAS Name: 3-(4-methyl-3-nitrophenyl)-3-[[1-oxo-2-[[1-oxo-5-(2-pyrimidinylamino)pentyl]amino]ethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate Traditional Name: 3-(4-methyl-3-nitro-phenyl)-3-[[2-[5-(2-pyrimidylamino)pentanoylamino]acetyl]amino]propionic acid methyl ester Formula: C22H28N6O6 MolecularWeight: 472.49432

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N6O6/c1-15-7-8-16(12-18(15)28(32)33)17(13-21(31)34-2)27-20(30)14-26-19(29)6-3-4-9-23-22-24-10-5-11-25-22/h5,7-8,10-12,17H,3-4,6,9,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,23,24,25)