5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C43H60N6O8S3 — CID 155716833

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 155716833) has the molecular formula C43H60N6O8S3 and a molecular weight of 885.19 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 155716833
• Molecular Formula: C43H60N6O8S3
• Molecular Weight: 885.19 g/mol
• Exact Mass: 884.36
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: C/C1=C/c2ccccc2N(C(=O)CCC(=O)NCCSSCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2ccccc21
• InChI: InChI=1S/C43H60N6O8S3/c1-31-28-32-8-3-5-11-36(32)49(29-33-9-2-4-10-34(31)33)41(53)15-14-39(51)46-19-27-60-59-26-16-40(52)45-18-21-56-23-25-57-24-22-55-20-17-44-38(50)13-7-6-12-37-42-35(30-58-37)47-43(54)48-42/h2-5,8-11,28,35,37,42H,6-7,12-27,29-30H2,1H3,(H,44,50)(H,45,52)(H,46,51)(H2,47,48,54)/b31-28-/t35-,37-,42-/m0/s1
• InChIKey: BCOHIGLUZRYPBH-HNTYELPRSA-N
• XLogP: 4.77
• TPSA: 176.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.19
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 155716833) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is C/C1=C/c2ccccc2N(C(=O)CCC(=O)NCCSSCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2ccccc21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is BCOHIGLUZRYPBH-HNTYELPRSA-N. The full InChI is InChI=1S/C43H60N6O8S3/c1-31-28-32-8-3-5-11-36(32)49(29-33-9-2-4-10-34(31)33)41(53)15-14-39(51)46-19-27-60-59-26-16-40(52)45-18-21-56-23-25-57-24-22-55-20-17-44-38(50)13-7-6-12-37-42-35(30-58-37)47-43(54)48-42/h2-5,8-11,28,35,37,42H,6-7,12-27,29-30H2,1H3,(H,44,50)(H,45,52)(H,46,51)(H2,47,48,54)/b31-28-/t35-,37-,42-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 885.19 g/mol, XLogP of 4.77, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 155716833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).