tert-butyl 2-[[1-azanyl-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]-(2-azanylpropanoyl)amino]benzoate

Systemtic Name: tert-butyl 2-[[1-azanyl-3-(4H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]-(2-azanylpropanoyl)amino]benzoate Openeye Name: tert-butyl 2-[[2-amino-1-(4H-imidazol-4-ylmethyl)-2-oxo-ethyl]-(2-aminopropanoyl)amino]benzoate CAS Name: 2-[[1-amino-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-(2-amino-1-oxopropyl)amino]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[1-amino-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]-(2-aminopropanoyl)amino]benzoate Traditional Name: 2-[alanyl-[2-amino-1-(4H-imidazol-4-ylmethyl)-2-keto-ethyl]amino]benzoic acid tert-butyl ester Formula: C20H27N5O4 MolecularWeight: 401.45948

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C1=CC=CC=C1C(=O)OC(C)(C)C)C(CC2C=NC=N2)C(=O)N)N

Isomeric SMILES

CC(C(=O)N(C1=CC=CC=C1C(=O)OC(C)(C)C)C(CC2C=NC=N2)C(=O)N)N

InChI

InChI=1S/C20H27N5O4/c1-12(21)18(27)25(16(17(22)26)9-13-10-23-11-24-13)15-8-6-5-7-14(15)19(28)29-20(2,3)4/h5-8,10-13,16H,9,21H2,1-4H3,(H2,22,26)