tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H28N2O5S2 — CID 70635950

About tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70635950) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70635950
• Molecular Formula: C22H28N2O5S2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.14
• IUPAC Name: tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C22H28N2O5S2/c1-5-6-9-15(25)14-12-31-20-17(23-16(26)11-13-8-7-10-30-13)19(27)24(20)18(14)21(28)29-22(2,3)4/h7-8,10,17,20H,5-6,9,11-12H2,1-4H3,(H,23,26)/t17?,20-/m1/s1
• InChIKey: XAULBFVGCKTKFS-UUSAFJCLSA-N
• XLogP: 3.05
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70635950) is tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XAULBFVGCKTKFS-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-5-6-9-15(25)14-12-31-20-17(23-16(26)11-13-8-7-10-30-13)19(27)24(20)18(14)21(28)29-22(2,3)4/h7-8,10,17,20H,5-6,9,11-12H2,1-4H3,(H,23,26)/t17?,20-/m1/s1.

What are the key properties of tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-8-oxo-3-pentanoyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70635950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).