(4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H39ClN6O8S2 — CID 138517482

About (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 138517482) has the molecular formula C35H39ClN6O8S2 and a molecular weight of 771.32 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 138517482
• Molecular Formula: C35H39ClN6O8S2
• Molecular Weight: 771.32 g/mol
• Exact Mass: 770.20
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCCc3ccc(CCl)cc3)CS[C@H]12)c1nsc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C35H39ClN6O8S2/c1-35(2,3)50-34(46)39-33-38-28(41-52-33)25(40-48-5)29(43)37-26-30(44)42-27(32(45)49-18-22-13-15-24(47-4)16-14-22)23(19-51-31(26)42)8-6-7-20-9-11-21(17-36)12-10-20/h9-16,26,31H,6-8,17-19H2,1-5H3,(H,37,43)(H,38,39,41,46)/b40-25-/t26-,31-/m1/s1
• InChIKey: JWBQIDZXFWTDMY-YITPLIIQSA-N
• XLogP: 5.40
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.32
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 138517482) is (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCCc3ccc(CCl)cc3)CS[C@H]12)c1nsc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JWBQIDZXFWTDMY-YITPLIIQSA-N. The full InChI is InChI=1S/C35H39ClN6O8S2/c1-35(2,3)50-34(46)39-33-38-28(41-52-33)25(40-48-5)29(43)37-26-30(44)42-27(32(45)49-18-22-13-15-24(47-4)16-14-22)23(19-51-31(26)42)8-6-7-20-9-11-21(17-36)12-10-20/h9-16,26,31H,6-8,17-19H2,1-5H3,(H,37,43)(H,38,39,41,46)/b40-25-/t26-,31-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 771.32 g/mol, XLogP of 5.40, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 138517482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).