5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C29H51N7O7S — CID 88848805

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 88848805) has the molecular formula C29H51N7O7S and a molecular weight of 641.84 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 88848805
• Molecular Formula: C29H51N7O7S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.36
• IUPAC Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCN1C=C(CCCC(=O)NCC2CCCO2)NN1
• InChI: InChI=1S/C29H51N7O7S/c37-26(8-2-1-7-25-28-24(21-44-25)32-29(39)33-28)30-10-13-40-15-17-42-18-16-41-14-11-36-20-22(34-35-36)5-3-9-27(38)31-19-23-6-4-12-43-23/h20,23-25,28,34-35H,1-19,21H2,(H,30,37)(H,31,38)(H2,32,33,39)
• InChIKey: JRNQVUZUBMCLBG-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 163.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 88848805) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCN1C=C(CCCC(=O)NCC2CCCO2)NN1.

What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is JRNQVUZUBMCLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N7O7S/c37-26(8-2-1-7-25-28-24(21-44-25)32-29(39)33-28)30-10-13-40-15-17-42-18-16-41-14-11-36-20-22(34-35-36)5-3-9-27(38)31-19-23-6-4-12-43-23/h20,23-25,28,34-35H,1-19,21H2,(H,30,37)(H,31,38)(H2,32,33,39).

What are the key properties of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 641.84 g/mol, XLogP of 0.51, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 88848805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).