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

Systemtic Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methylsulfonyl-1-piperidin-1-ium-4-ylcarbonyl-piperazin-2-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methylsulfonyl-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]propanoate CAS Name: (2S)-3-(4-methoxyphenyl)-2-[[[(2S)-4-methylsulfonyl-1-[oxo(4-piperidin-1-iumyl)methyl]-2-piperazinyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methylsulfonyl-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]propanoate Traditional Name: (2S)-2-[[(2S)-4-mesyl-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propionic acid methyl ester Formula: C23H35N4O7S+ MolecularWeight: 511.6116

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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)S(=O)(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C23H34N4O7S/c1-33-18-6-4-16(5-7-18)14-19(23(30)34-2)25-21(28)20-15-26(35(3,31)32)12-13-27(20)22(29)17-8-10-24-11-9-17/h4-7,17,19-20,24H,8-15H2,1-3H3,(H,25,28)/p+1/t19-,20-/m0/s1