methyl (2S)-3-phenyl-2-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]propanoate

Systemtic Name: methyl (2S)-3-phenyl-2-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]propanoate Openeye Name: methyl (2S)-2-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[1-oxo-2-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]ethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-3-phenyl-propionic acid methyl ester Formula: C23H31N3O3+2 MolecularWeight: 397.51054

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C23H29N3O3/c1-29-23(28)21(16-19-8-4-2-5-9-19)24-22(27)18-26-14-12-25(13-15-26)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3,(H,24,27)/p+2/t21-/m0/s1