potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H20KN3O4S — CID 23665476

About potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23665476) has the molecular formula C21H20KN3O4S and a molecular weight of 449.57 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23665476
• Molecular Formula: C21H20KN3O4S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.08
• IUPAC Name: potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])nc2cc3ccccc3cc21.[K+]
• InChI: InChI=1S/C21H21N3O4S.K/c1-21(2)16(20(27)28)24-18(26)14(19(24)29-21)15(25)17-22-12-8-10-6-4-5-7-11(10)9-13(12)23(17)3;/h4-9,14-16,19,25H,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16+,19-;/m1./s1
• InChIKey: GULQAGBSSVKYMV-MDLYJKNSSA-M
• XLogP: -1.81
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23665476) is potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])nc2cc3ccccc3cc21.[K+].

What is the InChIKey of potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is GULQAGBSSVKYMV-MDLYJKNSSA-M. The full InChI is InChI=1S/C21H21N3O4S.K/c1-21(2)16(20(27)28)24-18(26)14(19(24)29-21)15(25)17-22-12-8-10-6-4-5-7-11(10)9-13(12)23(17)3;/h4-9,14-16,19,25H,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16+,19-;/m1./s1.

What are the key properties of potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 449.57 g/mol, XLogP of -1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23665476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).