methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-piperidin-1-ium-4-ylcarbonylpiperazin-4-ium-2-yl]carbonylamino]propanoate

Systemtic Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-piperidin-1-ium-4-ylcarbonylpiperazin-4-ium-2-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(piperidin-1-ium-4-carbonyl)piperazin-4-ium-2-carbonyl]amino]propanoate CAS Name: (2S)-3-(4-methoxyphenyl)-2-[[oxo-[(2S)-1-[oxo(4-piperidin-1-iumyl)methyl]-2-piperazin-4-iumyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(piperidin-1-ium-4-carbonyl)piperazin-4-ium-2-carbonyl]amino]propanoate Traditional Name: (2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(piperidin-1-ium-4-carbonyl)piperazin-4-ium-2-carbonyl]amino]propionic acid methyl ester Formula: C22H34N4O5+2 MolecularWeight: 434.52916

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)OC)NC(=O)C2C[NH2+]CCN2C(=O)C3CC[NH2+]CC3

Isomeric SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC(=O)[C@@H]2C[NH2+]CCN2C(=O)C3CC[NH2+]CC3

InChI

InChI=1S/C22H32N4O5/c1-30-17-5-3-15(4-6-17)13-18(22(29)31-2)25-20(27)19-14-24-11-12-26(19)21(28)16-7-9-23-10-8-16/h3-6,16,18-19,23-24H,7-14H2,1-2H3,(H,25,27)/p+2/t18-,19-/m0/s1