3-(bromomethyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-(bromomethyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-(bromomethyl)-7-[[(2E)-2-(1-tert-butoxycarbonylcyclobutoxy)imino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-(bromomethyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]cyclobutyl]oxyimino-1-oxo-2-[2-[(triphenylmethyl)amino]-4-thiazolyl]ethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-(bromomethyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-(bromomethyl)-7-[[(2E)-2-(1-tert-butoxycarbonylcyclobutyl)oximino-2-[2-(tritylamino)thiazol-4-yl]acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C41H39BrN5O7S2- MolecularWeight: 857.81166

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1(CCC1)ON=C(C2=CSC(=N2)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)NC6C7N(C6=O)C(=C(CS7)CBr)C(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C1(CCC1)O/N=C(\C2=CSC(=N2)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)/C(=O)NC6C7N(C6=O)C(=C(CS7)CBr)C(=O)[O-]

InChI

InChI=1S/C41H40BrN5O7S2/c1-39(2,3)53-37(52)40(20-13-21-40)54-46-30(33(48)44-31-34(49)47-32(36(50)51)25(22-42)23-55-35(31)47)29-24-56-38(43-29)45-41(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24,31,35H,13,20-23H2,1-3H3,(H,43,45)(H,44,48)(H,50,51)/p-1/b46-30+