tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride

C80H84N20Na4O40S5 — CID 173122694

About tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride

tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride (PubChem CID 173122694) has the molecular formula C80H84N20Na4O40S5 and a molecular weight of 2217.95 g/mol. Its IUPAC name is tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride.

Molecular Properties

• Compound Name: tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
• PubChem CID: 173122694
• Molecular Formula: C80H84N20Na4O40S5
• Molecular Weight: 2217.95 g/mol
• Exact Mass: 2216.33
• IUPAC Name: tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/5C16H16N4O8S.4Na.4H/c5*1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;;;;;;;;/h5*2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);;;;;;;;/q;;;;;4*+1;4*-1/b5*19-9-;;;;;;;;/t5*10-,14+;;;;;;;;/m11111......../s1
• InChIKey: NQFVPJJZTKQHCM-SEGJEDMKSA-N
• XLogP: -14.21
• TPSA: 868.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 45
• Rotatable Bonds: 35
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2217.95
LogP ≤ 5	-14.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride?

The IUPAC name of tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride (CID 173122694) is tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride.

What is the SMILES notation for tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride?

The canonical SMILES for tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride?

The InChIKey is NQFVPJJZTKQHCM-SEGJEDMKSA-N. The full InChI is InChI=1S/5C16H16N4O8S.4Na.4H/c5*1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;;;;;;;;/h5*2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);;;;;;;;/q;;;;;4*+1;4*-1/b5*19-9-;;;;;;;;/t5*10-,14+;;;;;;;;/m11111......../s1.

What are the key properties of tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride?

tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride has a molecular weight of 2217.95 g/mol, XLogP of -14.21, 35 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride is sourced from PubChem (CID 173122694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).