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

Systemtic Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-piperidin-1-ium-4-ylcarbonyl-1-thiophen-2-ylcarbonyl-piperazin-2-yl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate CAS Name: (2S)-3-(4-methoxyphenyl)-2-[[oxo-[(2S)-4-[oxo(4-piperidin-1-iumyl)methyl]-1-[oxo(thiophen-2-yl)methyl]-2-piperazinyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate Traditional Name: (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-(piperidin-1-ium-4-carbonyl)-1-(2-thenoyl)piperazine-2-carbonyl]amino]propionic acid methyl ester Formula: C27H35N4O6S+ MolecularWeight: 543.655

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)OC)NC(=O)C2CN(CCN2C(=O)C3=CC=CS3)C(=O)C4CC[NH2+]CC4

Isomeric SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)OC)NC(=O)[C@@H]2CN(CCN2C(=O)C3=CC=CS3)C(=O)C4CC[NH2+]CC4

InChI

InChI=1S/C27H34N4O6S/c1-36-20-7-5-18(6-8-20)16-21(27(35)37-2)29-24(32)22-17-30(25(33)19-9-11-28-12-10-19)13-14-31(22)26(34)23-4-3-15-38-23/h3-8,15,19,21-22,28H,9-14,16-17H2,1-2H3,(H,29,32)/p+1/t21-,22-/m0/s1