N-[3-[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]propyl]-4-benzoylbenzamide

C34H46N4O7S — CID 124786997

About N-[3-[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]propyl]-4-benzoylbenzamide

N-[3-[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]propyl]-4-benzoylbenzamide (PubChem CID 124786997) has the molecular formula C34H46N4O7S and a molecular weight of 654.83 g/mol. Its IUPAC name is N-[3-[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]propyl]-4-benzoylbenzamide.

Molecular Properties

• Compound Name: N-[3-[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]propyl]-4-benzoylbenzamide
• PubChem CID: 124786997
• Molecular Formula: C34H46N4O7S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.31
• IUPAC Name: N-[3-[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]propyl]-4-benzoylbenzamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H46N4O7S/c39-30(11-5-4-10-29-31-28(24-46-29)37-34(42)38-31)35-16-6-18-43-20-22-45-23-21-44-19-7-17-36-33(41)27-14-12-26(13-15-27)32(40)25-8-2-1-3-9-25/h1-3,8-9,12-15,28-29,31H,4-7,10-11,16-24H2,(H,35,39)(H,36,41)(H2,37,38,42)/t28-,29-,31-/m0/s1
• InChIKey: HCJSAUXAUBGYDL-QMOZSOIISA-N
• XLogP: 3.32
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
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 N-[3-[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]propyl]-4-benzoylbenzamide?

The IUPAC name of N-[3-[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]propyl]-4-benzoylbenzamide (CID 124786997) is N-[3-[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]propyl]-4-benzoylbenzamide.

What is the SMILES notation for N-[3-[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]propyl]-4-benzoylbenzamide?

The canonical SMILES for N-[3-[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]propyl]-4-benzoylbenzamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of N-[3-[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]propyl]-4-benzoylbenzamide?

The InChIKey is HCJSAUXAUBGYDL-QMOZSOIISA-N. The full InChI is InChI=1S/C34H46N4O7S/c39-30(11-5-4-10-29-31-28(24-46-29)37-34(42)38-31)35-16-6-18-43-20-22-45-23-21-44-19-7-17-36-33(41)27-14-12-26(13-15-27)32(40)25-8-2-1-3-9-25/h1-3,8-9,12-15,28-29,31H,4-7,10-11,16-24H2,(H,35,39)(H,36,41)(H2,37,38,42)/t28-,29-,31-/m0/s1.

What are the key properties of N-[3-[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]propyl]-4-benzoylbenzamide?

N-[3-[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]propyl]-4-benzoylbenzamide has a molecular weight of 654.83 g/mol, XLogP of 3.32, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[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]propyl]-4-benzoylbenzamide is sourced from PubChem (CID 124786997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).