N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

C26H50N6O5S — CID 144709782

About N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 144709782) has the molecular formula C26H50N6O5S and a molecular weight of 558.79 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• PubChem CID: 144709782
• Molecular Formula: C26H50N6O5S
• Molecular Weight: 558.79 g/mol
• Exact Mass: 558.36
• IUPAC Name: N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• SMILES: CCCC(C)CC1CN(CCOCCOCCOCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)NN1
• InChI: InChI=1S/C26H50N6O5S/c1-3-6-20(2)17-21-18-32(31-30-21)10-12-36-14-16-37-15-13-35-11-9-27-24(33)8-5-4-7-23-25-22(19-38-23)28-26(34)29-25/h20-23,25,30-31H,3-19H2,1-2H3,(H,27,33)(H2,28,29,34)/t20?,21?,22?,23-,25?/m0/s1
• InChIKey: VLLZDDRRXUIXIB-IZJILKLZSA-N
• XLogP: 1.40
• TPSA: 125.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.79
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-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 144709782) is N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is CCCC(C)CC1CN(CCOCCOCCOCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)NN1.

What is the InChIKey of N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The InChIKey is VLLZDDRRXUIXIB-IZJILKLZSA-N. The full InChI is InChI=1S/C26H50N6O5S/c1-3-6-20(2)17-21-18-32(31-30-21)10-12-36-14-16-37-15-13-35-11-9-27-24(33)8-5-4-7-23-25-22(19-38-23)28-26(34)29-25/h20-23,25,30-31H,3-19H2,1-2H3,(H,27,33)(H2,28,29,34)/t20?,21?,22?,23-,25?/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 558.79 g/mol, XLogP of 1.40, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-(2-methylpentyl)triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 144709782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).