4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid

C33H54N4O10S — CID 172572044

About 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid

4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid (PubChem CID 172572044) has the molecular formula C33H54N4O10S and a molecular weight of 698.88 g/mol. Its IUPAC name is 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid
• PubChem CID: 172572044
• Molecular Formula: C33H54N4O10S
• Molecular Weight: 698.88 g/mol
• Exact Mass: 698.36
• IUPAC Name: 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid
• SMILES: COc1ccc(OCCCC(=O)O)cc1CNCCOCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C33H54N4O10S/c1-42-28-10-9-26(47-14-4-8-31(39)40)22-25(28)23-34-12-15-44-17-19-46-21-20-45-18-16-43-13-5-11-35-30(38)7-3-2-6-29-32-27(24-48-29)36-33(41)37-32/h9-10,22,27,29,32,34H,2-8,11-21,23-24H2,1H3,(H,35,38)(H,39,40)(H2,36,37,41)/t27-,29-,32-/m0/s1
• InChIKey: CBXQEJXJHZECQU-HYPZGNBFSA-N
• XLogP: 2.33
• TPSA: 174.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.88
LogP ≤ 5	2.33
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid (CID 172572044) is 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid is COc1ccc(OCCCC(=O)O)cc1CNCCOCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid?

The InChIKey is CBXQEJXJHZECQU-HYPZGNBFSA-N. The full InChI is InChI=1S/C33H54N4O10S/c1-42-28-10-9-26(47-14-4-8-31(39)40)22-25(28)23-34-12-15-44-17-19-46-21-20-45-18-16-43-13-5-11-35-30(38)7-3-2-6-29-32-27(24-48-29)36-33(41)37-32/h9-10,22,27,29,32,34H,2-8,11-21,23-24H2,1H3,(H,35,38)(H,39,40)(H2,36,37,41)/t27-,29-,32-/m0/s1.

What are the key properties of 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid?

4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid has a molecular weight of 698.88 g/mol, XLogP of 2.33, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-[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]ethoxy]ethylamino]methyl]-4-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 172572044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).