(4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H28N2O7S — CID 54439185

About (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54439185) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54439185
• Molecular Formula: C25H28N2O7S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.16
• IUPAC Name: (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2N3C(=O)C(NC(=O)c4c(OC)cccc4OC)[C@@H]3SC2(C)C)cc1
• InChI: InChI=1S/C25H28N2O7S/c1-25(2)20(24(30)34-13-14-9-11-15(31-3)12-10-14)27-22(29)19(23(27)35-25)26-21(28)18-16(32-4)7-6-8-17(18)33-5/h6-12,19-20,23H,13H2,1-5H3,(H,26,28)/t19?,20?,23-/m0/s1
• InChIKey: WMWGUYFFMHRNKY-XPJNUEMQSA-N
• XLogP: 2.62
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54439185) is (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(COC(=O)C2N3C(=O)C(NC(=O)c4c(OC)cccc4OC)[C@@H]3SC2(C)C)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WMWGUYFFMHRNKY-XPJNUEMQSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-25(2)20(24(30)34-13-14-9-11-15(31-3)12-10-14)27-22(29)19(23(27)35-25)26-21(28)18-16(32-4)7-6-8-17(18)33-5/h6-12,19-20,23H,13H2,1-5H3,(H,26,28)/t19?,20?,23-/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 500.57 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (5S)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54439185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).