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

C25H30N2O5S — CID 70355752

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

benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70355752) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70355752
• Molecular Formula: C25H30N2O5S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.19
• IUPAC Name: benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@@H](NC(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C)c1ccccc1
• InChI: InChI=1S/C25H30N2O5S/c1-17(19-12-8-5-9-13-19)26-24(31)33(16-28)21-14-20(29)27(21)22(25(33,2)3)23(30)32-15-18-10-6-4-7-11-18/h4-13,17,21-22,28H,14-16H2,1-3H3,(H,26,31)/t17-,21-,22+/m1/s1
• InChIKey: OZKWHXXVIFHIBB-YHYVQYDKSA-N
• XLogP: 3.67
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70355752) is benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](NC(=O)S1(CO)[C@@H]2CC(=O)N2[C@@H](C(=O)OCc2ccccc2)C1(C)C)c1ccccc1.

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

The InChIKey is OZKWHXXVIFHIBB-YHYVQYDKSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-17(19-12-8-5-9-13-19)26-24(31)33(16-28)21-14-20(29)27(21)22(25(33,2)3)23(30)32-15-18-10-6-4-7-11-18/h4-13,17,21-22,28H,14-16H2,1-3H3,(H,26,31)/t17-,21-,22+/m1/s1.

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

benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70355752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).