sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H22N3NaO5S — CID 23682078

About sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23682078) has the molecular formula C17H22N3NaO5S and a molecular weight of 403.44 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23682078
• Molecular Formula: C17H22N3NaO5S
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.12
• IUPAC Name: sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])C1=CCCCC1.[Na+]
• InChI: InChI=1S/C17H23N3O5S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)26-17)18-13(21)10(19-25-3)9-7-5-4-6-8-9;/h7,11-12,15H,4-6,8H2,1-3H3,(H,18,21)(H,23,24);/q;+1/p-1/b19-10-;/t11-,12+,15-;/m1./s1
• InChIKey: PKYSIAQBFWORCJ-BCTBUCDGSA-M
• XLogP: -3.21
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23682078) is sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])C1=CCCCC1.[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is PKYSIAQBFWORCJ-BCTBUCDGSA-M. The full InChI is InChI=1S/C17H23N3O5S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)26-17)18-13(21)10(19-25-3)9-7-5-4-6-8-9;/h7,11-12,15H,4-6,8H2,1-3H3,(H,18,21)(H,23,24);/q;+1/p-1/b19-10-;/t11-,12+,15-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 403.44 g/mol, XLogP of -3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[(2Z)-2-(cyclohexen-1-yl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23682078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).