(4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H28BrN3O6S2 — CID 11297091

About (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11297091) has the molecular formula C34H28BrN3O6S2 and a molecular weight of 718.65 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11297091
• Molecular Formula: C34H28BrN3O6S2
• Molecular Weight: 718.65 g/mol
• Exact Mass: 717.06
• IUPAC Name: (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/c3cc(-c4ccc(Br)cc4)no3)CSC3[C@H](NC(=O)CSc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C34H28BrN3O6S2/c1-42-25-14-7-21(8-15-25)18-43-34(41)31-23(11-16-26-17-28(37-44-26)22-9-12-24(35)13-10-22)19-46-33-30(32(40)38(31)33)36-29(39)20-45-27-5-3-2-4-6-27/h2-17,30,33H,18-20H2,1H3,(H,36,39)/b16-11+/t30-,33?/m1/s1
• InChIKey: XPOQOAPOOKVGEF-FDCKSRCZSA-N
• XLogP: 6.32
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11297091) is (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C/c3cc(-c4ccc(Br)cc4)no3)CSC3[C@H](NC(=O)CSc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XPOQOAPOOKVGEF-FDCKSRCZSA-N. The full InChI is InChI=1S/C34H28BrN3O6S2/c1-42-25-14-7-21(8-15-25)18-43-34(41)31-23(11-16-26-17-28(37-44-26)22-9-12-24(35)13-10-22)19-46-33-30(32(40)38(31)33)36-29(39)20-45-27-5-3-2-4-6-27/h2-17,30,33H,18-20H2,1H3,(H,36,39)/b16-11+/t30-,33?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 718.65 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (7R)-3-[(E)-2-[3-(4-bromophenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11297091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).