disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H26N6Na2O9S4 — CID 173444685

About disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173444685) has the molecular formula C21H26N6Na2O9S4 and a molecular weight of 680.72 g/mol. Its IUPAC name is disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173444685
• Molecular Formula: C21H26N6Na2O9S4
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.04
• IUPAC Name: disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12)c1cccs1.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C21H24N6O9S4.2Na.2H/c1-21(2,3)36-19(32)12(11-5-4-6-37-11)15(28)22-13-16(29)27-14(18(30)31)10(7-38-17(13)27)8-39-20-23-24-25-26(20)9-40(33,34)35;;;;/h4-6,12-13,17H,7-9H2,1-3H3,(H,22,28)(H,30,31)(H,33,34,35);;;;/q;2*+1;2*-1/t12?,13?,17-;;;;/m1..../s1
• InChIKey: WFSZQKYTGCXZRZ-NLKLIELYSA-N
• XLogP: -5.23
• TPSA: 210.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	-5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173444685) is disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12)c1cccs1.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WFSZQKYTGCXZRZ-NLKLIELYSA-N. The full InChI is InChI=1S/C21H24N6O9S4.2Na.2H/c1-21(2,3)36-19(32)12(11-5-4-6-37-11)15(28)22-13-16(29)27-14(18(30)31)10(7-38-17(13)27)8-39-20-23-24-25-26(20)9-40(33,34)35;;;;/h4-6,12-13,17H,7-9H2,1-3H3,(H,22,28)(H,30,31)(H,33,34,35);;;;/q;2*+1;2*-1/t12?,13?,17-;;;;/m1..../s1.

What are the key properties of disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 680.72 g/mol, XLogP of -5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;(6R)-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173444685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).