tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate

C23H42N2O6S2 — CID 171850311

About tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171850311) has the molecular formula C23H42N2O6S2 and a molecular weight of 506.73 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 171850311
• Molecular Formula: C23H42N2O6S2
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.25
• IUPAC Name: tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCSCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C23H42N2O6S2/c1-23(2,3)31-20(26)8-9-28-10-11-29-12-13-30-14-16-32-15-6-4-5-7-19-21-18(17-33-19)24-22(27)25-21/h18-19,21H,4-17H2,1-3H3,(H2,24,25,27)/t18-,19-,21-/m0/s1
• InChIKey: RZWHUHCNXOJFIR-ZJOUEHCJSA-N
• XLogP: 3.23
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate (CID 171850311) is tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCSCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is RZWHUHCNXOJFIR-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H42N2O6S2/c1-23(2,3)31-20(26)8-9-28-10-11-29-12-13-30-14-16-32-15-6-4-5-7-19-21-18(17-33-19)24-22(27)25-21/h18-19,21H,4-17H2,1-3H3,(H2,24,25,27)/t18-,19-,21-/m0/s1.

What are the key properties of tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 506.73 g/mol, XLogP of 3.23, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171850311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).