methyl 2-[(2S)-1-[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-1-[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[2-(4-bromo-2-methyl-anilino)-2-oxo-ethyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-1-[2-(4-bromo-2-methyl-anilino)-2-keto-ethyl]-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C16H21BrN3O4+ MolecularWeight: 399.25964

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)C[NH+]2CCNC(=O)C2CC(=O)OC

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)C[NH+]2CCNC(=O)[C@@H]2CC(=O)OC

InChI

InChI=1S/C16H20BrN3O4/c1-10-7-11(17)3-4-12(10)19-14(21)9-20-6-5-18-16(23)13(20)8-15(22)24-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,21)/p+1/t13-/m0/s1