(3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate

C22H36N4O8S — CID 177151691

About (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate

(3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate (PubChem CID 177151691) has the molecular formula C22H36N4O8S and a molecular weight of 516.62 g/mol. Its IUPAC name is (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate.

Molecular Properties

• Compound Name: (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate
• PubChem CID: 177151691
• Molecular Formula: C22H36N4O8S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.23
• IUPAC Name: (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate
• SMILES: CCCCC(=O)NCCOOCCC(C)(C)C(=O)ON1C(=O)CCC1=O.O=C1NC2CSC[C@@H]2N1
• InChI: InChI=1S/C17H28N2O7.C5H8N2OS/c1-4-5-6-13(20)18-10-12-25-24-11-9-17(2,3)16(23)26-19-14(21)7-8-15(19)22;8-5-6-3-1-9-2-4(3)7-5/h4-12H2,1-3H3,(H,18,20);3-4H,1-2H2,(H2,6,7,8)/t;3-,4?/m.0/s1
• InChIKey: CUIWUOAAOOXGPN-PIVIYIDZSA-N
• XLogP: 1.05
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate?

The IUPAC name of (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate (CID 177151691) is (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate.

What is the SMILES notation for (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate?

The canonical SMILES for (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate is CCCCC(=O)NCCOOCCC(C)(C)C(=O)ON1C(=O)CCC1=O.O=C1NC2CSC[C@@H]2N1.

What is the InChIKey of (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate?

The InChIKey is CUIWUOAAOOXGPN-PIVIYIDZSA-N. The full InChI is InChI=1S/C17H28N2O7.C5H8N2OS/c1-4-5-6-13(20)18-10-12-25-24-11-9-17(2,3)16(23)26-19-14(21)7-8-15(19)22;8-5-6-3-1-9-2-4(3)7-5/h4-12H2,1-3H3,(H,18,20);3-4H,1-2H2,(H2,6,7,8)/t;3-,4?/m.0/s1.

What are the key properties of (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate?

(3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate has a molecular weight of 516.62 g/mol, XLogP of 1.05, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate is sourced from PubChem (CID 177151691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).