3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxidanylidene-1-[4-(4-phenylbutoxysulfinyl)piperazin-1-yl]carbonyl-azetidine-2-carboxylic acid

Systemtic Name: 3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxidanylidene-1-[4-(4-phenylbutoxysulfinyl)piperazin-1-yl]carbonyl-azetidine-2-carboxylic acid Openeye Name: 3-[(1-carbamimidoyl-3-piperidyl)methyl]-4-oxo-1-[4-(4-phenylbutoxysulfinyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid CAS Name: 3-[(1-carbamimidoyl-3-piperidinyl)methyl]-4-oxo-1-[oxo-[4-(4-phenylbutoxysulfinyl)-1-piperazinyl]methyl]-2-azetidinecarboxylic acid IUPAC Name: 3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(4-phenylbutoxysulfinyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid Traditional Name: 3-[(1-amidino-3-piperidyl)methyl]-4-keto-1-[4-(4-phenylbutoxysulfinyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid Formula: C26H38N6O6S MolecularWeight: 562.68152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=N)N)CC2C(N(C2=O)C(=O)N3CCN(CC3)S(=O)OCCCCC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(=N)N)CC2C(N(C2=O)C(=O)N3CCN(CC3)S(=O)OCCCCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C26H38N6O6S/c27-25(28)30-11-6-10-20(18-30)17-21-22(24(34)35)32(23(21)33)26(36)29-12-14-31(15-13-29)39(37)38-16-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,20-22H,4-6,9-18H2,(H3,27,28)(H,34,35)