(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate

C20H30N4O6S — CID 87915676

About (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate (PubChem CID 87915676) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate
• PubChem CID: 87915676
• Molecular Formula: C20H30N4O6S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.19
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate
• SMILES: CCCCCC(=O)NC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C20H30N4O6S/c1-2-3-4-8-15(25)21-12(19(28)30-24-16(26)9-10-17(24)27)6-5-7-14-18-13(11-31-14)22-20(29)23-18/h12-14,18H,2-11H2,1H3,(H,21,25)(H2,22,23,29)/t12?,13-,14-,18-/m0/s1
• InChIKey: WVCUVNBKSNHYBS-FEZKJXNCSA-N
• XLogP: 0.99
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate (CID 87915676) is (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate is CCCCCC(=O)NC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate?

The InChIKey is WVCUVNBKSNHYBS-FEZKJXNCSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-2-3-4-8-15(25)21-12(19(28)30-24-16(26)9-10-17(24)27)6-5-7-14-18-13(11-31-14)22-20(29)23-18/h12-14,18H,2-11H2,1H3,(H,21,25)(H2,22,23,29)/t12?,13-,14-,18-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate has a molecular weight of 454.55 g/mol, XLogP of 0.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate is sourced from PubChem (CID 87915676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).