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

C38H44N2O6S2 — CID 10919521

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

(4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10919521) has the molecular formula C38H44N2O6S2 and a molecular weight of 688.91 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)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-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10919521
• Molecular Formula: C38H44N2O6S2
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.26
• IUPAC Name: (4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)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(CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CSC3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C38H44N2O6S2/c1-37(2,3)28-18-27(19-29(33(28)42)38(4,5)6)47-21-25-22-48-35-31(39-30(41)17-23-11-9-8-10-12-23)34(43)40(35)32(25)36(44)46-20-24-13-15-26(45-7)16-14-24/h8-16,18-19,31,35,42H,17,20-22H2,1-7H3,(H,39,41)
• InChIKey: RXUDFLFFZNWLCY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)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-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10919521) is (4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)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-[(3,5-ditert-butyl-4-hydroxyphenyl)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-[(3,5-ditert-butyl-4-hydroxyphenyl)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(CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CSC3C(NC(=O)Cc4ccccc4)C(=O)N23)cc1.

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

The InChIKey is RXUDFLFFZNWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O6S2/c1-37(2,3)28-18-27(19-29(33(28)42)38(4,5)6)47-21-25-22-48-35-31(39-30(41)17-23-11-9-8-10-12-23)34(43)40(35)32(25)36(44)46-20-24-13-15-26(45-7)16-14-24/h8-16,18-19,31,35,42H,17,20-22H2,1-7H3,(H,39,41).

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

(4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 688.91 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10919521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).