[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] (2R)-2-benzamido-4-methyl-pentanoate

Systemtic Name: [2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] (2R)-2-benzamido-4-methyl-pentanoate Openeye Name: [2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxo-ethyl] (2R)-2-benzamido-4-methyl-pentanoate CAS Name: (2R)-2-benzamido-4-methylpentanoic acid [2-[4-(1-adamantyl)-1-piperazin-4-iumyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxoethyl] (2R)-2-benzamido-4-methylpentanoate Traditional Name: (2R)-2-benzamido-4-methyl-valeric acid [2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-keto-ethyl] ester Formula: C29H42N3O4+ MolecularWeight: 496.66148

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OCC(=O)N1CC[NH+](CC1)C23CC4CC(C2)CC(C4)C3)NC(=O)C5=CC=CC=C5

Isomeric SMILES

CC(C)C[C@H](C(=O)OCC(=O)N1CC[NH+](CC1)C23CC4CC(C2)CC(C4)C3)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H41N3O4/c1-20(2)12-25(30-27(34)24-6-4-3-5-7-24)28(35)36-19-26(33)31-8-10-32(11-9-31)29-16-21-13-22(17-29)15-23(14-21)18-29/h3-7,20-23,25H,8-19H2,1-2H3,(H,30,34)/p+1/t21?,22?,23?,25-,29?/m1/s1