potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H27KN4O5S — CID 70393140

About potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70393140) has the molecular formula C22H27KN4O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70393140
• Molecular Formula: C22H27KN4O5S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.13
• IUPAC Name: potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=CC(=O)N(C)C)N(C(=O)C(N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+]
• InChI: InChI=1S/C22H28N4O5S.K/c1-12(11-14(27)24(4)5)25(18(28)15(23)13-9-7-6-8-10-13)16-19(29)26-17(21(30)31)22(2,3)32-20(16)26;/h6-11,15-17,20H,23H2,1-5H3,(H,30,31);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1
• InChIKey: PGXHXZQZFPYOAK-JPZUGYNPSA-M
• XLogP: -3.31
• TPSA: 127.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70393140) is potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-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-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=CC(=O)N(C)C)N(C(=O)C(N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+].

What is the InChIKey of potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is PGXHXZQZFPYOAK-JPZUGYNPSA-M. The full InChI is InChI=1S/C22H28N4O5S.K/c1-12(11-14(27)24(4)5)25(18(28)15(23)13-9-7-6-8-10-13)16-19(29)26-17(21(30)31)22(2,3)32-20(16)26;/h6-11,15-17,20H,23H2,1-5H3,(H,30,31);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1.

What are the key properties of potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 498.65 g/mol, XLogP of -3.31, 6 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-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70393140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).