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

Systemtic Name: methyl (2S)-2-[[(2S)-1-cyclohexylcarbonyl-4-piperidin-1-ium-4-ylcarbonyl-piperazin-2-yl]carbonylamino]-3-(4-methoxyphenyl)propanoate Openeye Name: methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate CAS Name: (2S)-2-[[[(2S)-1-[cyclohexyl(oxo)methyl]-4-[oxo(4-piperidin-1-iumyl)methyl]-2-piperazinyl]-oxomethyl]amino]-3-(4-methoxyphenyl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate Traditional Name: (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propionic acid methyl ester Formula: C29H43N4O6+ MolecularWeight: 543.67492

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CC(C(=O)OC)NC(=O)C2CN(CCN2C(=O)C3CCCCC3)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)C3CCCCC3)C(=O)C4CC[NH2+]CC4

InChI

InChI=1S/C29H42N4O6/c1-38-23-10-8-20(9-11-23)18-24(29(37)39-2)31-26(34)25-19-32(27(35)22-12-14-30-15-13-22)16-17-33(25)28(36)21-6-4-3-5-7-21/h8-11,21-22,24-25,30H,3-7,12-19H2,1-2H3,(H,31,34)/p+1/t24-,25-/m0/s1