(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-[(1-adamantylamino)-oxomethyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-(1-adamantylcarbamoyl)-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propionamide Formula: C22H33N6O2+ MolecularWeight: 413.53642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C[C@@H](C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C22H32N6O2/c1-15(27-5-7-28(8-6-27)20-23-3-2-4-24-20)19(29)25-21(30)26-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-4,15-18H,5-14H2,1H3,(H2,25,26,29,30)/p+1/t15-,16?,17?,18?,22?/m0/s1