2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H31N3O7 — CID 58844363

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844363) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844363
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(CNC(=O)c4ccncc4)cc3)C[C@H]12
• InChI: InChI=1S/C28H31N3O7/c1-16(32)22-21-13-20(23(31(21)25(22)34)26(35)37-15-38-27(36)28(2,3)4)18-7-5-17(6-8-18)14-30-24(33)19-9-11-29-12-10-19/h5-12,16,21-22,32H,13-15H2,1-4H3,(H,30,33)/t16-,21-,22-/m1/s1
• InChIKey: ORVLHMDHSHYUTO-NPFVIJTESA-N
• XLogP: 2.42
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844363) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(CNC(=O)c4ccncc4)cc3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is ORVLHMDHSHYUTO-NPFVIJTESA-N. The full InChI is InChI=1S/C28H31N3O7/c1-16(32)22-21-13-20(23(31(21)25(22)34)26(35)37-15-38-27(36)28(2,3)4)18-7-5-17(6-8-18)14-30-24(33)19-9-11-29-12-10-19/h5-12,16,21-22,32H,13-15H2,1-4H3,(H,30,33)/t16-,21-,22-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).