methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-1-piperidin-1-ium-4-ylcarbonyl-4-pyridin-3-ylcarbonyl-piperazin-2-yl]carbonylamino]propanoate

Systemtic Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-1-piperidin-1-ium-4-ylcarbonyl-4-pyridin-3-ylcarbonyl-piperazin-2-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-1-(piperidin-1-ium-4-carbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate CAS Name: (2S)-3-(4-methoxyphenyl)-2-[[oxo-[(2R)-1-[oxo(4-piperidin-1-iumyl)methyl]-4-[oxo(3-pyridinyl)methyl]-2-piperazinyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-1-(piperidin-1-ium-4-carbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate Traditional Name: (2S)-3-(4-methoxyphenyl)-2-[[(2R)-4-nicotinoyl-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]propionic acid methyl ester Formula: C28H36N5O6+ MolecularWeight: 538.61534

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)OC)NC(=O)C2CN(CCN2C(=O)C3CC[NH2+]CC3)C(=O)C4=CN=CC=C4

Isomeric SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC(=O)[C@H]2CN(CCN2C(=O)C3CC[NH2+]CC3)C(=O)C4=CN=CC=C4

InChI

InChI=1S/C28H35N5O6/c1-38-22-7-5-19(6-8-22)16-23(28(37)39-2)31-25(34)24-18-32(26(35)21-4-3-11-30-17-21)14-15-33(24)27(36)20-9-12-29-13-10-20/h3-8,11,17,20,23-24,29H,9-10,12-16,18H2,1-2H3,(H,31,34)/p+1/t23-,24+/m0/s1