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

C33H28N4O6S2 — CID 11239130

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

(4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11239130) has the molecular formula C33H28N4O6S2 and a molecular weight of 640.74 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11239130
• Molecular Formula: C33H28N4O6S2
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.15
• IUPAC Name: (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/c3cc(-c4cccnc4)no3)CSC3[C@H](NC(=O)CSc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C33H28N4O6S2/c1-41-24-12-9-21(10-13-24)18-42-33(40)30-23(11-14-25-16-27(36-43-25)22-6-5-15-34-17-22)19-45-32-29(31(39)37(30)32)35-28(38)20-44-26-7-3-2-4-8-26/h2-17,29,32H,18-20H2,1H3,(H,35,38)/b14-11+/t29-,32?/m1/s1
• InChIKey: ZXVQNWFRZSJIED-JAMCTPGTSA-N
• XLogP: 4.95
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11239130) is (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C/c3cc(-c4cccnc4)no3)CSC3[C@H](NC(=O)CSc4ccccc4)C(=O)N23)cc1.

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

The InChIKey is ZXVQNWFRZSJIED-JAMCTPGTSA-N. The full InChI is InChI=1S/C33H28N4O6S2/c1-41-24-12-9-21(10-13-24)18-42-33(40)30-23(11-14-25-16-27(36-43-25)22-6-5-15-34-17-22)19-45-32-29(31(39)37(30)32)35-28(38)20-44-26-7-3-2-4-8-26/h2-17,29,32H,18-20H2,1H3,(H,35,38)/b14-11+/t29-,32?/m1/s1.

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

(4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).