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

C29H26N4O7S2 — CID 11365483

About (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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 11365483) has the molecular formula C29H26N4O7S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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: 11365483
• Molecular Formula: C29H26N4O7S2
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.12
• IUPAC Name: (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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(C(N)=O)no3)CSC3[C@H](NC(=O)CSc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C29H26N4O7S2/c1-38-19-10-7-17(8-11-19)14-39-29(37)25-18(9-12-20-13-22(26(30)35)32-40-20)15-42-28-24(27(36)33(25)28)31-23(34)16-41-21-5-3-2-4-6-21/h2-13,24,28H,14-16H2,1H3,(H2,30,35)(H,31,34)/b12-9+/t24-,28?/m1/s1
• InChIKey: IKZLPQGJPBCZKW-WMULEIMXSA-N
• XLogP: 2.98
• TPSA: 154.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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 11365483) is (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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-carbamoyl-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(C(N)=O)no3)CSC3[C@H](NC(=O)CSc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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 IKZLPQGJPBCZKW-WMULEIMXSA-N. The full InChI is InChI=1S/C29H26N4O7S2/c1-38-19-10-7-17(8-11-19)14-39-29(37)25-18(9-12-20-13-22(26(30)35)32-40-20)15-42-28-24(27(36)33(25)28)31-23(34)16-41-21-5-3-2-4-6-21/h2-13,24,28H,14-16H2,1H3,(H2,30,35)(H,31,34)/b12-9+/t24-,28?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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-carbamoyl-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 606.68 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-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 11365483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).