(2S)-N-(1-adamantylcarbamoyl)-2-[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(1-adamantylcarbamoyl)-2-[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1-adamantylcarbamoyl)propanamide CAS Name: (2S)-2-[4-(4-acetylphenyl)-1-piperazin-1-iumyl]-N-[(1-adamantylamino)-oxomethyl]propanamide IUPAC Name: (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1-adamantylcarbamoyl)propanamide Traditional Name: (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1-adamantylcarbamoyl)propionamide Formula: C26H37N4O3+ MolecularWeight: 453.59698

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)[NH+]4CCN(CC4)C5=CC=C(C=C5)C(=O)C

Isomeric SMILES

C[C@@H](C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)[NH+]4CCN(CC4)C5=CC=C(C=C5)C(=O)C

InChI

InChI=1S/C26H36N4O3/c1-17(29-7-9-30(10-8-29)23-5-3-22(4-6-23)18(2)31)24(32)27-25(33)28-26-14-19-11-20(15-26)13-21(12-19)16-26/h3-6,17,19-21H,7-16H2,1-2H3,(H2,27,28,32,33)/p+1/t17-,19?,20?,21?,26?/m0/s1