2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C26H34BrN3O8S — CID 70511891

About 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70511891) has the molecular formula C26H34BrN3O8S and a molecular weight of 628.54 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70511891
• Molecular Formula: C26H34BrN3O8S
• Molecular Weight: 628.54 g/mol
• Exact Mass: 627.12
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2CC(Br)(C(=O)OCOC(=O)C(C)(C)C)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C26H34BrN3O8S/c1-24(2,3)21(33)36-14-37-22(34)26(27)12-30-19(32)17(20(30)39-13-26)28-18(31)16(15-10-8-7-9-11-15)29-23(35)38-25(4,5)6/h7-11,16-17,20H,12-14H2,1-6H3,(H,28,31)(H,29,35)/t16?,17?,20-,26?/m1/s1
• InChIKey: JWLKGILTZFLIDX-AWHPBIPZSA-N
• XLogP: 2.88
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70511891) is 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2CC(Br)(C(=O)OCOC(=O)C(C)(C)C)CS[C@H]12)c1ccccc1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is JWLKGILTZFLIDX-AWHPBIPZSA-N. The full InChI is InChI=1S/C26H34BrN3O8S/c1-24(2,3)21(33)36-14-37-22(34)26(27)12-30-19(32)17(20(30)39-13-26)28-18(31)16(15-10-8-7-9-11-15)29-23(35)38-25(4,5)6/h7-11,16-17,20H,12-14H2,1-6H3,(H,28,31)(H,29,35)/t16?,17?,20-,26?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 628.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70511891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).