5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C32H50N4O8S — CID 146026256

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 146026256) has the molecular formula C32H50N4O8S and a molecular weight of 650.84 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 146026256
• Molecular Formula: C32H50N4O8S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.33
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: C#CC/N=C(\CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C32H50N4O8S/c1-4-10-33-23(29-25(37)20-32(2,3)21-26(29)38)9-12-41-14-16-43-18-19-44-17-15-42-13-11-34-28(39)8-6-5-7-27-30-24(22-45-27)35-31(40)36-30/h1,24,27,30,37H,5-22H2,2-3H3,(H,34,39)(H2,35,36,40)/b33-23+/t24-,27-,30-/m1/s1
• InChIKey: BDJHEZRAKBBIJH-YPKZICDUSA-N
• XLogP: 2.56
• TPSA: 156.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 146026256) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is C#CC/N=C(\CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is BDJHEZRAKBBIJH-YPKZICDUSA-N. The full InChI is InChI=1S/C32H50N4O8S/c1-4-10-33-23(29-25(37)20-32(2,3)21-26(29)38)9-12-41-14-16-43-18-19-44-17-15-42-13-11-34-28(39)8-6-5-7-27-30-24(22-45-27)35-31(40)36-30/h1,24,27,30,37H,5-22H2,2-3H3,(H,34,39)(H2,35,36,40)/b33-23+/t24-,27-,30-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 650.84 g/mol, XLogP of 2.56, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 146026256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).