3-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,3-thiazol-5-yl]sulfanyl]-7-[[(2E)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-2-yl]-2-(triphenylmethyl)oxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,3-thiazol-5-yl]sulfanyl]-7-[[(2E)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-2-yl]-2-(triphenylmethyl)oxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[4-[2-(tert-butoxycarbonylamino)ethylsulfanylmethyl]-2-methyl-thiazol-5-yl]sulfanyl-7-[[(2E)-2-[6-(tert-butoxycarbonylamino)-2-pyridyl]-2-trityloxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[2-methyl-4-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethylthio]methyl]-5-thiazolyl]thio]-7-[[(2E)-2-[6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-2-pyridinyl]-1-oxo-2-(triphenylmethyl)oxyiminoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,3-thiazol-5-yl]sulfanyl]-7-[[(2E)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-2-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[4-[[2-(tert-butoxycarbonylamino)ethylthio]methyl]-2-methyl-thiazol-5-yl]thio]-7-[[(2E)-2-[6-(tert-butoxycarbonylamino)-2-pyridyl]-2-trityloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C50H53N7O9S4 MolecularWeight: 1024.25732

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(S1)SC2=C(N3C(C(C3=O)NC(=O)C(=NOC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=NC(=CC=C7)NC(=O)OC(C)(C)C)SC2)C(=O)O)CSCCNC(=O)OC(C)(C)C

Isomeric SMILES

CC1=NC(=C(S1)SC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)/C7=NC(=CC=C7)NC(=O)OC(C)(C)C)SC2)C(=O)O)CSCCNC(=O)OC(C)(C)C

InChI

InChI=1S/C50H53N7O9S4/c1-30-52-35(28-67-27-26-51-46(62)64-48(2,3)4)45(69-30)70-36-29-68-43-39(42(59)57(43)40(36)44(60)61)55-41(58)38(34-24-17-25-37(53-34)54-47(63)65-49(5,6)7)56-66-50(31-18-11-8-12-19-31,32-20-13-9-14-21-32)33-22-15-10-16-23-33/h8-25,39,43H,26-29H2,1-7H3,(H,51,62)(H,55,58)(H,60,61)(H,53,54,63)/b56-38+