(4-methoxyphenyl)methyl 7-[[(2E)-2-[5-chloranyl-2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]ethanoyl]amino]-3-(chloromethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-chloranyl-2-[(triphenylmethyl)amino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]ethanoyl]amino]-3-(chloromethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (4-methoxyphenyl)methyl 7-[[(2E)-2-[3-(tert-butoxycarbonylamino)propoxyimino]-2-[5-chloro-2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-(chloromethyl)-7-[[(2E)-2-[5-chloro-2-[(triphenylmethyl)amino]-4-thiazolyl]-2-[3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propoxyimino]-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester IUPAC Name: (4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-[3-(tert-butoxycarbonylamino)propyloximino]-2-[5-chloro-2-(tritylamino)thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester Formula: C48H48Cl2N6O8S2 MolecularWeight: 971.96612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCON=C(C1=C(SC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)Cl)C(=O)NC5C6N(C5=O)C(=C(CS6)CCl)C(=O)OCC7=CC=C(C=C7)OC

Isomeric SMILES

CC(C)(C)OC(=O)NCCCO/N=C(\C1=C(SC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)Cl)/C(=O)NC5C6N(C5=O)C(=C(CS6)CCl)C(=O)OCC7=CC=C(C=C7)OC

InChI

InChI=1S/C48H48Cl2N6O8S2/c1-47(2,3)64-46(60)51-25-14-26-63-55-37(41(57)52-38-42(58)56-39(31(27-49)29-65-43(38)56)44(59)62-28-30-21-23-35(61-4)24-22-30)36-40(50)66-45(53-36)54-48(32-15-8-5-9-16-32,33-17-10-6-11-18-33)34-19-12-7-13-20-34/h5-13,15-24,38,43H,14,25-29H2,1-4H3,(H,51,60)(H,52,57)(H,53,54)/b55-37+