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

C30H29N3O6S2 — CID 11786658

About (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-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-ethyl-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 11786658) has the molecular formula C30H29N3O6S2 and a molecular weight of 591.71 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-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-ethyl-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: 11786658
• Molecular Formula: C30H29N3O6S2
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.15
• IUPAC Name: (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-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: CCc1cc(/C=C/C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](NC(=O)CSc4ccccc4)C3SC2)on1
• InChI: InChI=1S/C30H29N3O6S2/c1-3-21-15-23(39-32-21)14-11-20-17-41-29-26(31-25(34)18-40-24-7-5-4-6-8-24)28(35)33(29)27(20)30(36)38-16-19-9-12-22(37-2)13-10-19/h4-15,26,29H,3,16-18H2,1-2H3,(H,31,34)/b14-11+/t26-,29?/m1/s1
• InChIKey: SHQYXMSAZXPWFM-VVHJTCBLSA-N
• XLogP: 4.45
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.45
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-ethyl-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-ethyl-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 11786658) is (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-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-ethyl-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-ethyl-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 CCc1cc(/C=C/C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](NC(=O)CSc4ccccc4)C3SC2)on1.

What is the InChIKey of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-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 SHQYXMSAZXPWFM-VVHJTCBLSA-N. The full InChI is InChI=1S/C30H29N3O6S2/c1-3-21-15-23(39-32-21)14-11-20-17-41-29-26(31-25(34)18-40-24-7-5-4-6-8-24)28(35)33(29)27(20)30(36)38-16-19-9-12-22(37-2)13-10-19/h4-15,26,29H,3,16-18H2,1-2H3,(H,31,34)/b14-11+/t26-,29?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-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-ethyl-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 591.71 g/mol, XLogP of 4.45, 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-ethyl-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 11786658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).