methyl (2S)-3-(1H-indol-3-yl)-2-[2-(3-oxidanylidenepiperazin-1-ium-1-yl)ethanoylamino]propanoate

Systemtic Name: methyl (2S)-3-(1H-indol-3-yl)-2-[2-(3-oxidanylidenepiperazin-1-ium-1-yl)ethanoylamino]propanoate Openeye Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]propanoate CAS Name: (2S)-3-(1H-indol-3-yl)-2-[[1-oxo-2-(3-oxo-1-piperazin-1-iumyl)ethyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]propanoate Traditional Name: (2S)-3-(1H-indol-3-yl)-2-[[2-(3-ketopiperazin-1-ium-1-yl)acetyl]amino]propionic acid methyl ester Formula: C18H23N4O4+ MolecularWeight: 359.39962

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C[NH+]3CCNC(=O)C3

Isomeric SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C[NH+]3CCNC(=O)C3

InChI

InChI=1S/C18H22N4O4/c1-26-18(25)15(8-12-9-20-14-5-3-2-4-13(12)14)21-17(24)11-22-7-6-19-16(23)10-22/h2-5,9,15,20H,6-8,10-11H2,1H3,(H,19,23)(H,21,24)/p+1/t15-/m0/s1