2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid

C36H49Cl2N5O10S — CID 163199782

About 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid

2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid (PubChem CID 163199782) has the molecular formula C36H49Cl2N5O10S and a molecular weight of 814.79 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid
• PubChem CID: 163199782
• Molecular Formula: C36H49Cl2N5O10S
• Molecular Weight: 814.79 g/mol
• Exact Mass: 813.26
• IUPAC Name: 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCOc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
• InChI: InChI=1S/C36H49Cl2N5O10S/c37-25-9-10-28(32(38)33(25)41-26-6-2-1-5-24(26)35(46)47)53-16-13-40-31(45)11-14-49-17-19-51-21-22-52-20-18-50-15-12-39-30(44)8-4-3-7-29-34-27(23-54-29)42-36(48)43-34/h1-2,5-6,9-10,27,29,34,41H,3-4,7-8,11-23H2,(H,39,44)(H,40,45)(H,46,47)(H2,42,43,48)/t27-,29-,34-/m0/s1
• InChIKey: VAJJVSXVUDMOPT-JRQCZATISA-N
• XLogP: 4.23
• TPSA: 194.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.79
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
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 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid?

The IUPAC name of 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid (CID 163199782) is 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid.

What is the SMILES notation for 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid?

The canonical SMILES for 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCOc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.

What is the InChIKey of 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid?

The InChIKey is VAJJVSXVUDMOPT-JRQCZATISA-N. The full InChI is InChI=1S/C36H49Cl2N5O10S/c37-25-9-10-28(32(38)33(25)41-26-6-2-1-5-24(26)35(46)47)53-16-13-40-31(45)11-14-49-17-19-51-21-22-52-20-18-50-15-12-39-30(44)8-4-3-7-29-34-27(23-54-29)42-36(48)43-34/h1-2,5-6,9-10,27,29,34,41H,3-4,7-8,11-23H2,(H,39,44)(H,40,45)(H,46,47)(H2,42,43,48)/t27-,29-,34-/m0/s1.

What are the key properties of 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid?

2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid has a molecular weight of 814.79 g/mol, XLogP of 4.23, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-2,6-dichloroanilino]benzoic acid is sourced from PubChem (CID 163199782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).