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

C30H55N5O7S — CID 131978205

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

N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide (PubChem CID 131978205) has the molecular formula C30H55N5O7S and a molecular weight of 629.87 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide
• PubChem CID: 131978205
• Molecular Formula: C30H55N5O7S
• Molecular Weight: 629.87 g/mol
• Exact Mass: 629.38
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide
• SMILES: CC(C)(C)CNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SCC2NC(=O)N[C@@H]21
• InChI: InChI=1S/C30H55N5O7S/c1-30(2,3)22-33-27(38)12-6-11-26(37)32-14-8-16-41-18-20-42-19-17-40-15-7-13-31-25(36)10-5-4-9-24-28-23(21-43-24)34-29(39)35-28/h23-24,28H,4-22H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,39)/t23?,24-,28+/m1/s1
• InChIKey: OMUHRVXEOAWWSX-PGJXCGDNSA-N
• XLogP: 2.11
• TPSA: 156.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.87
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
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,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide (CID 131978205) is N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide.

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

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide is CC(C)(C)CNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SCC2NC(=O)N[C@@H]21.

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

The InChIKey is OMUHRVXEOAWWSX-PGJXCGDNSA-N. The full InChI is InChI=1S/C30H55N5O7S/c1-30(2,3)22-33-27(38)12-6-11-26(37)32-14-8-16-41-18-20-42-19-17-40-15-7-13-31-25(36)10-5-4-9-24-28-23(21-43-24)34-29(39)35-28/h23-24,28H,4-22H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,39)/t23?,24-,28+/m1/s1.

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

N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide has a molecular weight of 629.87 g/mol, XLogP of 2.11, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(2,2-dimethylpropyl)pentanediamide is sourced from PubChem (CID 131978205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).