1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H26N2O5S — CID 22794439

About 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22794439) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 22794439
• Molecular Formula: C21H26N2O5S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.16
• IUPAC Name: 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(OC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2S(=O)C1(C)C)C1CC1
• InChI: InChI=1S/C21H26N2O5S/c1-12(14-9-10-14)28-20(26)17-21(2,3)29(27)19-16(18(25)23(17)19)22-15(24)11-13-7-5-4-6-8-13/h4-8,12,14,16-17,19H,9-11H2,1-3H3,(H,22,24)/t12?,16?,17?,19-,29?/m0/s1
• InChIKey: TYCRSIKELPIDQH-RUEIDWPFSA-N
• XLogP: 1.13
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22794439) is 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(OC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2S(=O)C1(C)C)C1CC1.

What is the InChIKey of 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is TYCRSIKELPIDQH-RUEIDWPFSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-12(14-9-10-14)28-20(26)17-21(2,3)29(27)19-16(18(25)23(17)19)22-15(24)11-13-7-5-4-6-8-13/h4-8,12,14,16-17,19H,9-11H2,1-3H3,(H,22,24)/t12?,16?,17?,19-,29?/m0/s1.

What are the key properties of 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22794439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).