disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C32H30N16Na2O14S4 — CID 173446824

About disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 173446824) has the molecular formula C32H30N16Na2O14S4 and a molecular weight of 1036.94 g/mol. Its IUPAC name is disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 173446824
• Molecular Formula: C32H30N16Na2O14S4
• Molecular Weight: 1036.94 g/mol
• Exact Mass: 1036.08
• IUPAC Name: disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: Cn1nnnc1C(S)C1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3nc(CC(=O)O)no3)[C@H]2SC1.Cn1nnnc1C(S)C1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3nc(CC(=O)O)no3)[C@H]2SC1.[Na+].[Na+]
• InChI: InChI=1S/2C16H16N8O7S2.2Na/c2*1-23-13(19-21-22-23)12(32)5-4-33-15-10(14(28)24(15)11(5)16(29)30)18-7(25)3-8-17-6(20-31-8)2-9(26)27;;/h2*10,12,15,32H,2-4H2,1H3,(H,18,25)(H,26,27)(H,29,30);;/q;;2*+1/p-2/t2*10?,12?,15-;;/m11../s1
• InChIKey: IHRTXYLPFCUMTK-VFHNYFSUSA-L
• XLogP: -12.32
• TPSA: 418.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.94
LogP ≤ 5	-12.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 173446824) is disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is Cn1nnnc1C(S)C1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3nc(CC(=O)O)no3)[C@H]2SC1.Cn1nnnc1C(S)C1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3nc(CC(=O)O)no3)[C@H]2SC1.[Na+].[Na+].

What is the InChIKey of disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is IHRTXYLPFCUMTK-VFHNYFSUSA-L. The full InChI is InChI=1S/2C16H16N8O7S2.2Na/c2*1-23-13(19-21-22-23)12(32)5-4-33-15-10(14(28)24(15)11(5)16(29)30)18-7(25)3-8-17-6(20-31-8)2-9(26)27;;/h2*10,12,15,32H,2-4H2,1H3,(H,18,25)(H,26,27)(H,29,30);;/q;;2*+1/p-2/t2*10?,12?,15-;;/m11../s1.

What are the key properties of disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1036.94 g/mol, XLogP of -12.32, 16 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((6R)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 173446824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).