(4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H34N2O6S2 — CID 102522897

About (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 102522897) has the molecular formula C33H34N2O6S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 102522897
• Molecular Formula: C33H34N2O6S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.19
• IUPAC Name: (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CSc3c(C)cc(OC)cc3C)CSC3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C33H34N2O6S2/c1-20-14-26(40-4)15-21(2)30(20)42-18-24-19-43-32-28(34-27(36)16-22-8-6-5-7-9-22)31(37)35(32)29(24)33(38)41-17-23-10-12-25(39-3)13-11-23/h5-15,28,32H,16-19H2,1-4H3,(H,34,36)
• InChIKey: IFFQFTRDDUDWCL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 102522897) is (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3c(C)cc(OC)cc3C)CSC3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IFFQFTRDDUDWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6S2/c1-20-14-26(40-4)15-21(2)30(20)42-18-24-19-43-32-28(34-27(36)16-22-8-6-5-7-9-22)31(37)35(32)29(24)33(38)41-17-23-10-12-25(39-3)13-11-23/h5-15,28,32H,16-19H2,1-4H3,(H,34,36).

What are the key properties of (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 102522897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).