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

C50H51N6NaO12 — CID 158131805

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

sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158131805) has the molecular formula C50H51N6NaO12 and a molecular weight of 950.98 g/mol. Its IUPAC name is sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 158131805
• Molecular Formula: C50H51N6NaO12
• Molecular Weight: 950.98 g/mol
• Exact Mass: 950.35
• IUPAC Name: sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-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)c4cccnc4)cc3)C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CNC(=O)c4cccnc4)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C28H31N3O7.C22H21N3O5.Na/c1-16(32)22-21-12-20(23(31(21)25(22)34)26(35)37-15-38-27(36)28(2,3)4)18-9-7-17(8-10-18)13-30-24(33)19-6-5-11-29-14-19;1-12(26)18-17-9-16(19(22(29)30)25(17)21(18)28)14-6-4-13(5-7-14)10-24-20(27)15-3-2-8-23-11-15;/h5-11,14,16,21-22,32H,12-13,15H2,1-4H3,(H,30,33);2-8,11-12,17-18,26H,9-10H2,1H3,(H,24,27)(H,29,30);/q;;+1/p-1/t16-,21-,22-;12-,17-,18-;/m11./s1
• InChIKey: FSWDKUXVHPWOQY-ZFAZWLRJSA-M
• XLogP: -0.49
• TPSA: 257.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.98
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158131805) is sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-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)c4cccnc4)cc3)C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CNC(=O)c4cccnc4)cc3)C[C@H]12.[Na+].

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

The InChIKey is FSWDKUXVHPWOQY-ZFAZWLRJSA-M. The full InChI is InChI=1S/C28H31N3O7.C22H21N3O5.Na/c1-16(32)22-21-12-20(23(31(21)25(22)34)26(35)37-15-38-27(36)28(2,3)4)18-9-7-17(8-10-18)13-30-24(33)19-6-5-11-29-14-19;1-12(26)18-17-9-16(19(22(29)30)25(17)21(18)28)14-6-4-13(5-7-14)10-24-20(27)15-3-2-8-23-11-15;/h5-11,14,16,21-22,32H,12-13,15H2,1-4H3,(H,30,33);2-8,11-12,17-18,26H,9-10H2,1H3,(H,24,27)(H,29,30);/q;;+1/p-1/t16-,21-,22-;12-,17-,18-;/m11./s1.

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

sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 950.98 g/mol, XLogP of -0.49, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158131805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).