sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C49H49N4NaO10S2 — CID 160630453

About sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 160630453) has the molecular formula C49H49N4NaO10S2 and a molecular weight of 941.07 g/mol. Its IUPAC name is sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 160630453
• Molecular Formula: C49H49N4NaO10S2
• Molecular Weight: 941.07 g/mol
• Exact Mass: 940.28
• IUPAC Name: sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)=C/C(=C1\C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.CC(C)=C/C(=C1\C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.[Na+]
• InChI: InChI=1S/C31H30N2O5S.C18H20N2O5S.Na/c1-20(2)19-23(24-17-11-12-18-32-24)25-28(34)33-27(31(3,4)39(36,37)29(25)33)30(35)38-26(21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-10(2)9-11(12-7-5-6-8-19-12)13-15(21)20-14(17(22)23)18(3,4)26(24,25)16(13)20;/h5-19,26-27,29H,1-4H3;5-9,14,16H,1-4H3,(H,22,23);/q;;+1/p-1/b25-23-;13-11-;/t27-,29+;14-,16+;/m00./s1
• InChIKey: RHVWJOBKTOJNEO-OLWORTLXSA-M
• XLogP: 2.18
• TPSA: 201.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.07
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 160630453) is sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)=C/C(=C1\C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.CC(C)=C/C(=C1\C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.[Na+].

What is the InChIKey of sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is RHVWJOBKTOJNEO-OLWORTLXSA-M. The full InChI is InChI=1S/C31H30N2O5S.C18H20N2O5S.Na/c1-20(2)19-23(24-17-11-12-18-32-24)25-28(34)33-27(31(3,4)39(36,37)29(25)33)30(35)38-26(21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-10(2)9-11(12-7-5-6-8-19-12)13-15(21)20-14(17(22)23)18(3,4)26(24,25)16(13)20;/h5-19,26-27,29H,1-4H3;5-9,14,16H,1-4H3,(H,22,23);/q;;+1/p-1/b25-23-;13-11-;/t27-,29+;14-,16+;/m00./s1.

What are the key properties of sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 941.07 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 160630453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).