5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C26H42N4O9S — CID 58481041

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 58481041) has the molecular formula C26H42N4O9S and a molecular weight of 586.71 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 58481041
• Molecular Formula: C26H42N4O9S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.27
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CN1C(=O)CCC1=O
• InChI: InChI=1S/C26H42N4O9S/c31-19(17-30-23(33)5-6-24(30)34)7-9-36-11-13-38-15-16-39-14-12-37-10-8-27-22(32)4-2-1-3-21-25-20(18-40-21)28-26(35)29-25/h20-21,25H,1-18H2,(H,27,32)(H2,28,29,35)/t20-,21-,25-/m0/s1
• InChIKey: CWTGKNMVJMLSMX-WATLYSKOSA-N
• XLogP: 0.00
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 58481041) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

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

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CN1C(=O)CCC1=O.

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

The InChIKey is CWTGKNMVJMLSMX-WATLYSKOSA-N. The full InChI is InChI=1S/C26H42N4O9S/c31-19(17-30-23(33)5-6-24(30)34)7-9-36-11-13-38-15-16-39-14-12-37-10-8-27-22(32)4-2-1-3-21-25-20(18-40-21)28-26(35)29-25/h20-21,25H,1-18H2,(H,27,32)(H2,28,29,35)/t20-,21-,25-/m0/s1.

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 586.71 g/mol, XLogP of 0.00, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(2,5-dioxopyrrolidin-1-yl)-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 58481041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).