(diphenylmethyl) (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-methyl-1,2,3-triazol-3-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

Systemtic Name: (diphenylmethyl) (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-methyl-1,2,3-triazol-3-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Openeye Name: benzhydryl (6R,7R)-7-(tert-butoxycarbonylamino)-3-[(3-methyltriazol-3-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide CAS Name: (6R,7R)-7-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-[(3-methyl-1-triazol-3-iumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (diphenylmethyl) ester iodide IUPAC Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-methyltriazol-3-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Traditional Name: (6R,7R)-7-(tert-butoxycarbonylamino)-8-keto-3-[(3-methyltriazol-3-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester iodide Formula: C29H32IN5O5S MolecularWeight: 689.56435

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1C2N(C1=O)C(=C(CS2)CN3C=C[N+](=N3)C)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5.[I-]

Isomeric SMILES

CC(C)(C)OC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)CN3C=C[N+](=N3)C)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5.[I-]

InChI

InChI=1S/C29H31N5O5S.HI/c1-29(2,3)39-28(37)30-22-25(35)34-23(21(18-40-26(22)34)17-33-16-15-32(4)31-33)27(36)38-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-16,22,24,26H,17-18H2,1-4H3;1H/t22-,26-;/m1./s1