benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H30N2O6S — CID 70355572

About benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70355572) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70355572
• Molecular Formula: C25H30N2O6S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.18
• IUPAC Name: benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(CO)C(=O)N(CCO)c1ccccc1
• InChI: InChI=1S/C25H30N2O6S/c1-25(2)22(23(31)33-16-18-9-5-3-6-10-18)27-20(30)15-21(27)34(25,17-29)24(32)26(13-14-28)19-11-7-4-8-12-19/h3-12,21-22,28-29H,13-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: HESLBXBLSKUTQS-YADHBBJMSA-N
• XLogP: 2.82
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70355572) is benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1(CO)C(=O)N(CCO)c1ccccc1.

What is the InChIKey of benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HESLBXBLSKUTQS-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-25(2)22(23(31)33-16-18-9-5-3-6-10-18)27-20(30)15-21(27)34(25,17-29)24(32)26(13-14-28)19-11-7-4-8-12-19/h3-12,21-22,28-29H,13-17H2,1-2H3/t21-,22+/m1/s1.

What are the key properties of benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-4-[2-hydroxyethyl(phenyl)carbamoyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70355572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).