tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate

C23H44N3O8PS — CID 157277226

About tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate

tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate (PubChem CID 157277226) has the molecular formula C23H44N3O8PS and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate.

Molecular Properties

• Compound Name: tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate
• PubChem CID: 157277226
• Molecular Formula: C23H44N3O8PS
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate
• SMILES: CCOCCOP(=O)(OCCC(CCNC(=O)CCCC1SCC2NC(=O)NC21)OC)OC(C)(C)C
• InChI: InChI=1S/C23H44N3O8PS/c1-6-31-14-15-33-35(29,34-23(2,3)4)32-13-11-17(30-5)10-12-24-20(27)9-7-8-19-21-18(16-36-19)25-22(28)26-21/h17-19,21H,6-16H2,1-5H3,(H,24,27)(H2,25,26,28)
• InChIKey: FHEWKKKYQXCJNB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate?

The IUPAC name of tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate (CID 157277226) is tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate.

What is the SMILES notation for tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate?

The canonical SMILES for tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate is CCOCCOP(=O)(OCCC(CCNC(=O)CCCC1SCC2NC(=O)NC21)OC)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate?

The InChIKey is FHEWKKKYQXCJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N3O8PS/c1-6-31-14-15-33-35(29,34-23(2,3)4)32-13-11-17(30-5)10-12-24-20(27)9-7-8-19-21-18(16-36-19)25-22(28)26-21/h17-19,21H,6-16H2,1-5H3,(H,24,27)(H2,25,26,28).

What are the key properties of tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate?

tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate has a molecular weight of 553.66 g/mol, XLogP of 3.23, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-ethoxyethyl [3-methoxy-5-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]pentyl] phosphate is sourced from PubChem (CID 157277226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).