methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate

C24H41N3O9S — CID 159305319

About methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate (PubChem CID 159305319) has the molecular formula C24H41N3O9S and a molecular weight of 547.67 g/mol. Its IUPAC name is methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
• PubChem CID: 159305319
• Molecular Formula: C24H41N3O9S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.26
• IUPAC Name: methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
• SMILES: COC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C24H41N3O9S/c1-32-22(30)16-36-14-12-34-10-8-25-21(29)15-35-13-11-33-9-4-6-18(28)5-2-3-7-20-23-19(17-37-20)26-24(31)27-23/h19-20,23H,2-17H2,1H3,(H,25,29)(H2,26,27,31)/t19-,20-,23-/m0/s1
• InChIKey: FYNRQJZBPRBTHG-JTAQYXEDSA-N
• XLogP: 0.42
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?

The IUPAC name of methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate (CID 159305319) is methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate.

What is the SMILES notation for methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?

The canonical SMILES for methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate is COC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?

The InChIKey is FYNRQJZBPRBTHG-JTAQYXEDSA-N. The full InChI is InChI=1S/C24H41N3O9S/c1-32-22(30)16-36-14-12-34-10-8-25-21(29)15-35-13-11-33-9-4-6-18(28)5-2-3-7-20-23-19(17-37-20)26-24(31)27-23/h19-20,23H,2-17H2,1H3,(H,25,29)(H2,26,27,31)/t19-,20-,23-/m0/s1.

What are the key properties of methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?

methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate has a molecular weight of 547.67 g/mol, XLogP of 0.42, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 159305319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).