3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrazin-2-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-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrazin-2-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-[3-[2-(tert-butoxycarbonylamino)ethylsulfanyl]pyrazin-2-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-[[3-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethylthio]-2-pyrazinyl]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-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrazin-2-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-[[3-[2-(tert-butoxycarbonylamino)ethylthio]pyrazin-2-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: C49H50N8O9S3 MolecularWeight: 991.1645

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCSC1=NC=CN=C1SC2=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

Isomeric SMILES

CC(C)(C)OC(=O)NCCSC1=NC=CN=C1SC2=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

InChI

InChI=1S/C49H50N8O9S3/c1-47(2,3)64-45(62)52-27-28-67-40-41(51-26-25-50-40)69-34-29-68-43-37(42(59)57(43)38(34)44(60)61)55-39(58)36(33-23-16-24-35(53-33)54-46(63)65-48(4,5)6)56-66-49(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32/h7-26,37,43H,27-29H2,1-6H3,(H,52,62)(H,55,58)(H,60,61)(H,53,54,63)/b56-36+