methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate

C23H31N3O6S — CID 159888958

About methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate

methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate (PubChem CID 159888958) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate
• PubChem CID: 159888958
• Molecular Formula: C23H31N3O6S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.19
• IUPAC Name: methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate
• SMILES: COC(=O)c1cccc(OCC(=O)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
• InChI: InChI=1S/C23H31N3O6S/c1-31-22(29)15-6-4-8-17(12-15)32-13-16(27)7-5-11-24-20(28)10-3-2-9-19-21-18(14-33-19)25-23(30)26-21/h4,6,8,12,18-19,21H,2-3,5,7,9-11,13-14H2,1H3,(H,24,28)(H2,25,26,30)/t18-,19-,21-/m0/s1
• InChIKey: NUMPNTNYZRLFJG-ZJOUEHCJSA-N
• XLogP: 2.04
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate?

The IUPAC name of methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate (CID 159888958) is methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate.

What is the SMILES notation for methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate?

The canonical SMILES for methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate is COC(=O)c1cccc(OCC(=O)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.

What is the InChIKey of methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate?

The InChIKey is NUMPNTNYZRLFJG-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-31-22(29)15-6-4-8-17(12-15)32-13-16(27)7-5-11-24-20(28)10-3-2-9-19-21-18(14-33-19)25-23(30)26-21/h4,6,8,12,18-19,21H,2-3,5,7,9-11,13-14H2,1H3,(H,24,28)(H2,25,26,30)/t18-,19-,21-/m0/s1.

What are the key properties of methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate?

methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate has a molecular weight of 477.58 g/mol, XLogP of 2.04, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate is sourced from PubChem (CID 159888958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).