dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H17K2N7O7S2 — CID 22809028

About dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22809028) has the molecular formula C19H17K2N7O7S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22809028
• Molecular Formula: C19H17K2N7O7S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 596.99
• IUPAC Name: dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(CC(=O)[O-])Sc3nn[nH]n3)CS[C@@H]12.[K+].[K+]
• InChI: InChI=1S/C19H19N7O7S2.2K/c20-9-4-2-1-3-7(9)14(29)15(30)21-12-16(31)26-13(18(32)33)8(6-34-17(12)26)10(5-11(27)28)35-19-22-24-25-23-19;;/h1-4,10,12,14,17,29H,5-6,20H2,(H,21,30)(H,27,28)(H,32,33)(H,22,23,24,25);;/q;2*+1/p-2/t10?,12?,14?,17-;;/m0../s1
• InChIKey: AKZHJSDUWHQTSS-WBHCWJEKSA-L
• XLogP: -9.47
• TPSA: 230.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	-9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22809028) is dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(CC(=O)[O-])Sc3nn[nH]n3)CS[C@@H]12.[K+].[K+].

What is the InChIKey of dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AKZHJSDUWHQTSS-WBHCWJEKSA-L. The full InChI is InChI=1S/C19H19N7O7S2.2K/c20-9-4-2-1-3-7(9)14(29)15(30)21-12-16(31)26-13(18(32)33)8(6-34-17(12)26)10(5-11(27)28)35-19-22-24-25-23-19;;/h1-4,10,12,14,17,29H,5-6,20H2,(H,21,30)(H,27,28)(H,32,33)(H,22,23,24,25);;/q;2*+1/p-2/t10?,12?,14?,17-;;/m0../s1.

What are the key properties of dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 597.72 g/mol, XLogP of -9.47, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22809028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).