5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C37H58N4O8S — CID 157390730

About 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 157390730) has the molecular formula C37H58N4O8S and a molecular weight of 718.96 g/mol. Its IUPAC name is 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 157390730
• Molecular Formula: C37H58N4O8S
• Molecular Weight: 718.96 g/mol
• Exact Mass: 718.40
• IUPAC Name: 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: CC(C)c1ccc(C(=O)N2CCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SCC4NC(=O)CC43)C2)cc1
• InChI: InChI=1S/C37H58N4O8S/c1-27(2)28-9-11-29(12-10-28)37(45)41-15-5-6-30(25-41)39-35(43)13-16-46-18-20-48-22-23-49-21-19-47-17-14-38-34(42)8-4-3-7-33-31-24-36(44)40-32(31)26-50-33/h9-12,27,30-33H,3-8,13-26H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t30?,31?,32?,33-/m0/s1
• InChIKey: BLYWMUYYTUWOLP-FPOPRHALSA-N
• XLogP: 3.28
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.96
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 157390730) is 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is CC(C)c1ccc(C(=O)N2CCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SCC4NC(=O)CC43)C2)cc1.

What is the InChIKey of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is BLYWMUYYTUWOLP-FPOPRHALSA-N. The full InChI is InChI=1S/C37H58N4O8S/c1-27(2)28-9-11-29(12-10-28)37(45)41-15-5-6-30(25-41)39-35(43)13-16-46-18-20-48-22-23-49-21-19-47-17-14-38-34(42)8-4-3-7-33-31-24-36(44)40-32(31)26-50-33/h9-12,27,30-33H,3-8,13-26H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t30?,31?,32?,33-/m0/s1.

What are the key properties of 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 718.96 g/mol, XLogP of 3.28, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[3-oxo-3-[[1-(4-propan-2-ylbenzoyl)piperidin-3-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 157390730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).