N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide

C27H50FN4O5PS — CID 95858594

About N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide

N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide (PubChem CID 95858594) has the molecular formula C27H50FN4O5PS and a molecular weight of 592.76 g/mol. Its IUPAC name is N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide.

Molecular Properties

• Compound Name: N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide
• PubChem CID: 95858594
• Molecular Formula: C27H50FN4O5PS
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.32
• IUPAC Name: N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide
• SMILES: CCO[P@](=O)(F)CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12
• InChI: InChI=1S/C27H50FN4O5PS/c1-2-37-38(28,36)20-14-7-5-3-4-6-9-16-24(33)29-18-12-8-13-19-30-25(34)17-11-10-15-23-26-22(21-39-23)31-27(35)32-26/h22-23,26H,2-21H2,1H3,(H,29,33)(H,30,34)(H2,31,32,35)/t22-,23+,26+,38+/m1/s1
• InChIKey: ZIFSFLGSUTZFCP-SHXXJKHXSA-N
• XLogP: 5.43
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide?

The IUPAC name of N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide (CID 95858594) is N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide.

What is the SMILES notation for N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide?

The canonical SMILES for N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide is CCO[P@](=O)(F)CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12.

What is the InChIKey of N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide?

The InChIKey is ZIFSFLGSUTZFCP-SHXXJKHXSA-N. The full InChI is InChI=1S/C27H50FN4O5PS/c1-2-37-38(28,36)20-14-7-5-3-4-6-9-16-24(33)29-18-12-8-13-19-30-25(34)17-11-10-15-23-26-22(21-39-23)31-27(35)32-26/h22-23,26H,2-21H2,1H3,(H,29,33)(H,30,34)(H2,31,32,35)/t22-,23+,26+,38+/m1/s1.

What are the key properties of N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide?

N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide has a molecular weight of 592.76 g/mol, XLogP of 5.43, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide is sourced from PubChem (CID 95858594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).