dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

C40H38K2N12O14S4 — CID 162136522

About dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (PubChem CID 162136522) has the molecular formula C40H38K2N12O14S4 and a molecular weight of 1117.28 g/mol. Its IUPAC name is dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

Molecular Properties

• Compound Name: dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• PubChem CID: 162136522
• Molecular Formula: C40H38K2N12O14S4
• Molecular Weight: 1117.28 g/mol
• Exact Mass: 1116.08
• IUPAC Name: dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
• SMILES: Cc1cccc([C@@H](O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4CC(=O)O)CS[C@H]23)c1.Cc1cccc([C@@H](O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4CC(=O)O)CS[C@H]23)c1.[K+].[K+]
• InChI: InChI=1S/2C20H20N6O7S2.2K/c2*1-9-3-2-4-10(5-9)15(29)16(30)21-13-17(31)26-14(19(32)33)11(7-34-18(13)26)8-35-20-22-23-24-25(20)6-12(27)28;;/h2*2-5,13,15,18,29H,6-8H2,1H3,(H,21,30)(H,27,28)(H,32,33);;/q;;2*+1/p-2/t2*13?,15-,18-;;/m11../s1
• InChIKey: SSEXWUSWTLFOJS-UQLYVWSZSA-L
• XLogP: -9.40
• TPSA: 381.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.28
LogP ≤ 5	-9.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The IUPAC name of dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) (CID 162136522) is dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate).

What is the SMILES notation for dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The canonical SMILES for dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is Cc1cccc([C@@H](O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4CC(=O)O)CS[C@H]23)c1.Cc1cccc([C@@H](O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4CC(=O)O)CS[C@H]23)c1.[K+].[K+].

What is the InChIKey of dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

The InChIKey is SSEXWUSWTLFOJS-UQLYVWSZSA-L. The full InChI is InChI=1S/2C20H20N6O7S2.2K/c2*1-9-3-2-4-10(5-9)15(29)16(30)21-13-17(31)26-14(19(32)33)11(7-34-18(13)26)8-35-20-22-23-24-25(20)6-12(27)28;;/h2*2-5,13,15,18,29H,6-8H2,1H3,(H,21,30)(H,27,28)(H,32,33);;/q;;2*+1/p-2/t2*13?,15-,18-;;/m11../s1.

What are the key properties of dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)?

dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) has a molecular weight of 1117.28 g/mol, XLogP of -9.40, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate) is sourced from PubChem (CID 162136522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).