sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate

C31H34FN11NaO8S2+ — CID 172934805

About sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate

sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172934805) has the molecular formula C31H34FN11NaO8S2+ and a molecular weight of 794.80 g/mol. Its IUPAC name is sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172934805
• Molecular Formula: C31H34FN11NaO8S2+
• Molecular Weight: 794.80 g/mol
• Exact Mass: 794.19
• IUPAC Name: sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N@+]34CCC[C@H]3CN(C(=O)c3cc(O)c(O)c(F)c3)CC4)CS[C@H]12)c1nsc(N)n1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C31H34FN11O8S2.Na/c1-31(2,29(49)50)51-37-21(24-34-30(33)53-38-24)19(44)10-17-27(48)42-22(25-35-39-40-36-25)15(13-52-28(17)42)12-43-6-3-4-16(43)11-41(5-7-43)26(47)14-8-18(32)23(46)20(45)9-14;/h8-9,16-17,28H,3-7,10-13H2,1-2H3,(H5-,33,34,35,36,37,38,39,40,44,45,46,47,49,50);/q;+1/t16-,17+,28+,43+;/m0./s1
• InChIKey: OGWHNIJYNPJSEZ-CFMYPGJVSA-N
• XLogP: -3.53
• TPSA: 266.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.80
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172934805) is sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N@+]34CCC[C@H]3CN(C(=O)c3cc(O)c(O)c(F)c3)CC4)CS[C@H]12)c1nsc(N)n1)C(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The InChIKey is OGWHNIJYNPJSEZ-CFMYPGJVSA-N. The full InChI is InChI=1S/C31H34FN11O8S2.Na/c1-31(2,29(49)50)51-37-21(24-34-30(33)53-38-24)19(44)10-17-27(48)42-22(25-35-39-40-36-25)15(13-52-28(17)42)12-43-6-3-4-16(43)11-41(5-7-43)26(47)14-8-18(32)23(46)20(45)9-14;/h8-9,16-17,28H,3-7,10-13H2,1-2H3,(H5-,33,34,35,36,37,38,39,40,44,45,46,47,49,50);/q;+1/t16-,17+,28+,43+;/m0./s1.

What are the key properties of sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 794.80 g/mol, XLogP of -3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(Z)-[3-[(6R,7R)-3-[[(5S,8aS)-2-(3-fluoro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172934805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).