2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H26N4O6S2 — CID 154413349

About 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154413349) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154413349
• Molecular Formula: C21H26N4O6S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H26N4O6S2/c1-5-6-11(12-9-33-20(22)23-12)15(26)24-14-16(27)25-13(7-8-32-17(14)25)18(28)30-10-31-19(29)21(2,3)4/h6-7,9,14,17H,5,8,10H2,1-4H3,(H2,22,23)(H,24,26)/t14-,17-/m1/s1
• InChIKey: AVGFNYXUZHCJEI-RHSMWYFYSA-N
• XLogP: 1.89
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154413349) is 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(N)n1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AVGFNYXUZHCJEI-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c1-5-6-11(12-9-33-20(22)23-12)15(26)24-14-16(27)25-13(7-8-32-17(14)25)18(28)30-10-31-19(29)21(2,3)4/h6-7,9,14,17H,5,8,10H2,1-4H3,(H2,22,23)(H,24,26)/t14-,17-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).