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]-N'-(3-propan-2-yloxypropyl)pentanediamide

C31H57N5O8S — CID 139320333

About 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]-N'-(3-propan-2-yloxypropyl)pentanediamide

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]-N'-(3-propan-2-yloxypropyl)pentanediamide (PubChem CID 139320333) has the molecular formula C31H57N5O8S and a molecular weight of 659.89 g/mol. Its IUPAC name is 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]-N'-(3-propan-2-yloxypropyl)pentanediamide.

Molecular Properties

• Compound Name: 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]-N'-(3-propan-2-yloxypropyl)pentanediamide
• PubChem CID: 139320333
• Molecular Formula: C31H57N5O8S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.39
• IUPAC Name: 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]-N'-(3-propan-2-yloxypropyl)pentanediamide
• SMILES: CC(C)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21
• InChI: InChI=1S/C31H57N5O8S/c1-24(2)44-18-8-15-34-29(39)12-5-11-28(38)33-14-7-17-42-20-22-43-21-19-41-16-6-13-32-27(37)10-4-3-9-26-30-25(23-45-26)35-31(40)36-30/h24-26,30H,3-23H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)(H2,35,36,40)/t25?,26-,30?/m0/s1
• InChIKey: DJWMKSMOJRINSN-XTQOWRHRSA-N
• XLogP: 1.88
• TPSA: 165.35 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	659.89
LogP ≤ 5	1.88
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-[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]-N'-(3-propan-2-yloxypropyl)pentanediamide?

The IUPAC name of 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]-N'-(3-propan-2-yloxypropyl)pentanediamide (CID 139320333) is 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]-N'-(3-propan-2-yloxypropyl)pentanediamide.

What is the SMILES notation for 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]-N'-(3-propan-2-yloxypropyl)pentanediamide?

The canonical SMILES for 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]-N'-(3-propan-2-yloxypropyl)pentanediamide is CC(C)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21.

What is the InChIKey of 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]-N'-(3-propan-2-yloxypropyl)pentanediamide?

The InChIKey is DJWMKSMOJRINSN-XTQOWRHRSA-N. The full InChI is InChI=1S/C31H57N5O8S/c1-24(2)44-18-8-15-34-29(39)12-5-11-28(38)33-14-7-17-42-20-22-43-21-19-41-16-6-13-32-27(37)10-4-3-9-26-30-25(23-45-26)35-31(40)36-30/h24-26,30H,3-23H2,1-2H3,(H,32,37)(H,33,38)(H,34,39)(H2,35,36,40)/t25?,26-,30?/m0/s1.

What are the key properties of 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]-N'-(3-propan-2-yloxypropyl)pentanediamide?

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]-N'-(3-propan-2-yloxypropyl)pentanediamide has a molecular weight of 659.89 g/mol, XLogP of 1.88, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N'-(3-propan-2-yloxypropyl)pentanediamide is sourced from PubChem (CID 139320333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).