2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H29N3O6S — CID 85041477

About 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 85041477) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 85041477
• Molecular Formula: C22H29N3O6S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.18
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3Cc4nccn4C3)C(C)C12
• InChI: InChI=1S/C22H29N3O6S/c1-11-16-15(12(2)26)19(27)25(16)17(20(28)30-10-31-21(29)22(3,4)5)18(11)32-13-8-14-23-6-7-24(14)9-13/h6-7,11-13,15-16,26H,8-10H2,1-5H3
• InChIKey: SVIXKYNOOFZUFA-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 85041477) is 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3Cc4nccn4C3)C(C)C12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SVIXKYNOOFZUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-11-16-15(12(2)26)19(27)25(16)17(20(28)30-10-31-21(29)22(3,4)5)18(11)32-13-8-14-23-6-7-24(14)9-13/h6-7,11-13,15-16,26H,8-10H2,1-5H3.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 85041477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).