4-tert-butyl-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]benzamide

Systemtic Name: 4-tert-butyl-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]benzamide Openeye Name: 4-tert-butyl-N-[(1S)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-methyl-2-oxo-ethyl]benzamide CAS Name: 4-tert-butyl-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxopropan-2-yl]benzamide IUPAC Name: 4-tert-butyl-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxopropan-2-yl]benzamide Traditional Name: 4-tert-butyl-N-[(1S)-2-[4-(4-cyanobenzyl)-1,4-diazepan-4-ium-1-yl]-2-keto-1-methyl-ethyl]benzamide Formula: C27H35N4O2+ MolecularWeight: 447.5924

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC[NH+](CC1)CC2=CC=C(C=C2)C#N)NC(=O)C3=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

C[C@@H](C(=O)N1CCC[NH+](CC1)CC2=CC=C(C=C2)C#N)NC(=O)C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C27H34N4O2/c1-20(29-25(32)23-10-12-24(13-11-23)27(2,3)4)26(33)31-15-5-14-30(16-17-31)19-22-8-6-21(18-28)7-9-22/h6-13,20H,5,14-17,19H2,1-4H3,(H,29,32)/p+1/t20-/m0/s1