benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H26N2O4S — CID 135049106

About benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 135049106) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 135049106
• Molecular Formula: C22H26N2O4S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.16
• IUPAC Name: benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: [C-]#[N+][C@]1(CC(=O)C(C)(C)C)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C22H26N2O4S/c1-20(2,3)15(25)12-22(23-6)18(27)24-16(21(4,5)29-19(22)24)17(26)28-13-14-10-8-7-9-11-14/h7-11,16,19H,12-13H2,1-5H3/t16-,19+,22+/m0/s1
• InChIKey: PYCNEHSWEFUXLR-DKZVUGQWSA-N
• XLogP: 3.46
• TPSA: 68.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 135049106) is benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is [C-]#[N+][C@]1(CC(=O)C(C)(C)C)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21.

What is the InChIKey of benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is PYCNEHSWEFUXLR-DKZVUGQWSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-20(2,3)15(25)12-22(23-6)18(27)24-16(21(4,5)29-19(22)24)17(26)28-13-14-10-8-7-9-11-14/h7-11,16,19H,12-13H2,1-5H3/t16-,19+,22+/m0/s1.

What are the key properties of benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 135049106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).