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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

C45H81N9O9S — CID 129028369

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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (PubChem CID 129028369) has the molecular formula C45H81N9O9S and a molecular weight of 924.26 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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• PubChem CID: 129028369
• Molecular Formula: C45H81N9O9S
• Molecular Weight: 924.26 g/mol
• Exact Mass: 923.59
• 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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• SMILES: CO[C@@H]1Cc2nnn(CC(C)(C)COCC(C)(C)CN(C)C)c2CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1
• InChI: InChI=1S/C45H81N9O9S/c1-44(2,30-52(5)6)32-63-33-45(3,4)31-54-37-17-20-53(28-34(59-7)27-35(37)50-51-54)41(57)16-10-15-40(56)47-19-12-22-61-24-26-62-25-23-60-21-11-18-46-39(55)14-9-8-13-38-42-36(29-64-38)48-43(58)49-42/h34,36,38,42H,8-33H2,1-7H3,(H,46,55)(H,47,56)(H2,48,49,58)/t34-,36+,38+,42+/m1/s1
• InChIKey: AQFMLBRNCAZQFU-XWQAQMIASA-N
• XLogP: 2.81
• TPSA: 199.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.26
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (CID 129028369) 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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is CO[C@@H]1Cc2nnn(CC(C)(C)COCC(C)(C)CN(C)C)c2CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1.

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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The InChIKey is AQFMLBRNCAZQFU-XWQAQMIASA-N. The full InChI is InChI=1S/C45H81N9O9S/c1-44(2,30-52(5)6)32-63-33-45(3,4)31-54-37-17-20-53(28-34(59-7)27-35(37)50-51-54)41(57)16-10-15-40(56)47-19-12-22-61-24-26-62-25-23-60-21-11-18-46-39(55)14-9-8-13-38-42-36(29-64-38)48-43(58)49-42/h34,36,38,42H,8-33H2,1-7H3,(H,46,55)(H,47,56)(H2,48,49,58)/t34-,36+,38+,42+/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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide has a molecular weight of 924.26 g/mol, XLogP of 2.81, 32 rotatable bonds, 4 hydrogen bond donors, and 14 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)-3-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-8-methoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is sourced from PubChem (CID 129028369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).