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

C28H31N3O7 — CID 58844293

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844293) 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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844293
• 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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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(c3cccc(CC(=O)Nc4ccncc4)c3)C[C@H]12
• InChI: InChI=1S/C28H31N3O7/c1-16(32)23-21-14-20(24(31(21)25(23)34)26(35)37-15-38-27(36)28(2,3)4)18-7-5-6-17(12-18)13-22(33)30-19-8-10-29-11-9-19/h5-12,16,21,23,32H,13-15H2,1-4H3,(H,29,30,33)/t16-,21-,23-/m1/s1
• InChIKey: LJRNZACBZZSCKN-FQQGMQMYSA-N
• XLogP: 2.68
• 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	2.68
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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844293) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]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(c3cccc(CC(=O)Nc4ccncc4)c3)C[C@H]12.

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

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

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 2.68, 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-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).