N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

C31H58N6O7S — CID 130178766

About N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 130178766) has the molecular formula C31H58N6O7S and a molecular weight of 658.91 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• PubChem CID: 130178766
• Molecular Formula: C31H58N6O7S
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.41
• IUPAC Name: N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• SMILES: CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21
• InChI: InChI=1S/C31H58N6O7S/c1-37(2)17-6-5-14-32-28(39)12-7-13-29(40)34-16-9-19-43-21-23-44-22-20-42-18-8-15-33-27(38)11-4-3-10-26-30-25(24-45-26)35-31(41)36-30/h25-26,30H,3-24H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H2,35,36,41)/t25?,26-,30?/m0/s1
• InChIKey: UBJRIGCNCWXDNX-XTQOWRHRSA-N
• XLogP: 1.40
• TPSA: 159.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The IUPAC name of N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 130178766) is N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

What is the SMILES notation for N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The canonical SMILES for N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is CN(C)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21.

What is the InChIKey of N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The InChIKey is UBJRIGCNCWXDNX-XTQOWRHRSA-N. The full InChI is InChI=1S/C31H58N6O7S/c1-37(2)17-6-5-14-32-28(39)12-7-13-29(40)34-16-9-19-43-21-23-44-22-20-42-18-8-15-33-27(38)11-4-3-10-26-30-25(24-45-26)35-31(41)36-30/h25-26,30H,3-24H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H2,35,36,41)/t25?,26-,30?/m0/s1.

What are the key properties of N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 658.91 g/mol, XLogP of 1.40, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)butyl]-N'-[3-[2-[2-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 130178766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).