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

C22H20KN3O4S — CID 23709973

About potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-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-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23709973) has the molecular formula C22H20KN3O4S and a molecular weight of 461.58 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-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-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23709973
• Molecular Formula: C22H20KN3O4S
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.08
• IUPAC Name: potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H]([C@H](O)c3nc4ccccc4n3-c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C22H21N3O4S.K/c1-22(2)17(21(28)29)25-19(27)15(20(25)30-22)16(26)18-23-13-10-6-7-11-14(13)24(18)12-8-4-3-5-9-12;/h3-11,15-17,20,26H,1-2H3,(H,28,29);/q;+1/p-1/t15-,16+,17+,20-;/m1./s1
• InChIKey: VCOLKEXFAAPMOS-OGTBYFJKSA-M
• XLogP: -1.51
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	-1.51
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-(1-phenylbenzimidazol-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-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23709973) is potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-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-(1-phenylbenzimidazol-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-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H]([C@H](O)c3nc4ccccc4n3-c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+].

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

The InChIKey is VCOLKEXFAAPMOS-OGTBYFJKSA-M. The full InChI is InChI=1S/C22H21N3O4S.K/c1-22(2)17(21(28)29)25-19(27)15(20(25)30-22)16(26)18-23-13-10-6-7-11-14(13)24(18)12-8-4-3-5-9-12;/h3-11,15-17,20,26H,1-2H3,(H,28,29);/q;+1/p-1/t15-,16+,17+,20-;/m1./s1.

What are the key properties of potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-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-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 461.58 g/mol, XLogP of -1.51, 4 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-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23709973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).