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

C23H29N5O10S — CID 101465284

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

bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate (PubChem CID 101465284) has the molecular formula C23H29N5O10S and a molecular weight of 567.58 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate.

Molecular Properties

• Compound Name: bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate
• PubChem CID: 101465284
• Molecular Formula: C23H29N5O10S
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.16
• IUPAC Name: bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C23H29N5O10S/c29-15(4-2-1-3-14-22-13(11-39-14)25-23(36)26-22)24-12(9-20(34)37-27-16(30)5-6-17(27)31)10-21(35)38-28-18(32)7-8-19(28)33/h12-14,22H,1-11H2,(H,24,29)(H2,25,26,36)/t13-,14-,22-/m0/s1
• InChIKey: BPQAMDATZQJOMI-OKHZJLECSA-N
• XLogP: -0.81
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate?

The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate (CID 101465284) is bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate.

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

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

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

The InChIKey is BPQAMDATZQJOMI-OKHZJLECSA-N. The full InChI is InChI=1S/C23H29N5O10S/c29-15(4-2-1-3-14-22-13(11-39-14)25-23(36)26-22)24-12(9-20(34)37-27-16(30)5-6-17(27)31)10-21(35)38-28-18(32)7-8-19(28)33/h12-14,22H,1-11H2,(H,24,29)(H2,25,26,36)/t13-,14-,22-/m0/s1.

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

bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate has a molecular weight of 567.58 g/mol, XLogP of -0.81, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5-dioxopyrrolidin-1-yl) 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanedioate is sourced from PubChem (CID 101465284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).