11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide

C59H108N4O14S3 — CID 162013124

About 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide

11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 162013124) has the molecular formula C59H108N4O14S3 and a molecular weight of 1193.73 g/mol. Its IUPAC name is 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 162013124
• Molecular Formula: C59H108N4O14S3
• Molecular Weight: 1193.73 g/mol
• Exact Mass: 1192.70
• IUPAC Name: 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: COCCOCCOCCOCCCCCCCCCCCS.O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)COc1ccc(OCCOCCOCCOCCCCCCCCCCCS)cc1
• InChI: InChI=1S/C41H70N4O10S2.C18H38O4S/c46-38(13-9-8-12-37-40-36(33-57-37)44-41(48)45-40)42-18-21-50-24-25-51-22-19-43-39(47)32-55-35-16-14-34(15-17-35)54-30-29-53-28-27-52-26-23-49-20-10-6-4-2-1-3-5-7-11-31-56;1-19-12-13-21-16-17-22-15-14-20-11-9-7-5-3-2-4-6-8-10-18-23/h14-17,36-37,40,56H,1-13,18-33H2,(H,42,46)(H,43,47)(H2,44,45,48);23H,2-18H2,1H3
• InChIKey: YTSXLMXZHQQFEE-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 200.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 58
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.73
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide (CID 162013124) is 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide is COCCOCCOCCOCCCCCCCCCCCS.O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)COc1ccc(OCCOCCOCCOCCCCCCCCCCCS)cc1.

What is the InChIKey of 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is YTSXLMXZHQQFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N4O10S2.C18H38O4S/c46-38(13-9-8-12-37-40-36(33-57-37)44-41(48)45-40)42-18-21-50-24-25-51-22-19-43-39(47)32-55-35-16-14-34(15-17-35)54-30-29-53-28-27-52-26-23-49-20-10-6-4-2-1-3-5-7-11-31-56;1-19-12-13-21-16-17-22-15-14-20-11-9-7-5-3-2-4-6-8-10-18-23/h14-17,36-37,40,56H,1-13,18-33H2,(H,42,46)(H,43,47)(H2,44,45,48);23H,2-18H2,1H3.

What are the key properties of 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide?

11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1193.73 g/mol, XLogP of 9.05, 58 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 162013124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).