N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

C36H62N8O8S — CID 130272033

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (PubChem CID 130272033) has the molecular formula C36H62N8O8S and a molecular weight of 767.01 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• PubChem CID: 130272033
• Molecular Formula: C36H62N8O8S
• Molecular Weight: 767.01 g/mol
• Exact Mass: 766.44
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• SMILES: CCCn1nnc2c1CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)C[C@H](OC)C2
• InChI: InChI=1S/C36H62N8O8S/c1-3-16-44-30-13-17-43(25-27(49-2)24-28(30)41-42-44)34(47)12-6-11-33(46)38-15-8-19-51-21-23-52-22-20-50-18-7-14-37-32(45)10-5-4-9-31-35-29(26-53-31)39-36(48)40-35/h27,29,31,35H,3-26H2,1-2H3,(H,37,45)(H,38,46)(H2,39,40,48)/t27-,29+,31+,35+/m1/s1
• InChIKey: OQCBUGXFRGUARA-XPMHMBLBSA-N
• XLogP: 1.59
• TPSA: 187.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.01
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (CID 130272033) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is CCCn1nnc2c1CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)C[C@H](OC)C2.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The InChIKey is OQCBUGXFRGUARA-XPMHMBLBSA-N. The full InChI is InChI=1S/C36H62N8O8S/c1-3-16-44-30-13-17-43(25-27(49-2)24-28(30)41-42-44)34(47)12-6-11-33(46)38-15-8-19-51-21-23-52-22-20-50-18-7-14-37-32(45)10-5-4-9-31-35-29(26-53-31)39-36(48)40-35/h27,29,31,35H,3-26H2,1-2H3,(H,37,45)(H,38,46)(H2,39,40,48)/t27-,29+,31+,35+/m1/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide has a molecular weight of 767.01 g/mol, XLogP of 1.59, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8R)-8-methoxy-3-propyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is sourced from PubChem (CID 130272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).