2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate

C25H46FN4O9PS — CID 78060673

About 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate

2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate (PubChem CID 78060673) has the molecular formula C25H46FN4O9PS and a molecular weight of 628.70 g/mol. Its IUPAC name is 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate
• PubChem CID: 78060673
• Molecular Formula: C25H46FN4O9PS
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate
• SMILES: CCOP(=O)(F)CCOCCOCCOCCOC(=O)NCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C25H46FN4O9PS/c1-2-39-40(26,34)18-17-37-14-13-35-11-12-36-15-16-38-25(33)28-10-6-5-9-27-22(31)8-4-3-7-21-23-20(19-41-21)29-24(32)30-23/h20-21,23H,2-19H2,1H3,(H,27,31)(H,28,33)(H2,29,30,32)/t20-,21-,23-,40?/m0/s1
• InChIKey: IHYVIXIFZOANCD-CLBRSFTRSA-N
• XLogP: 2.58
• TPSA: 162.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate?

The IUPAC name of 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate (CID 78060673) is 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate.

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

The canonical SMILES for 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate is CCOP(=O)(F)CCOCCOCCOCCOC(=O)NCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

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

The InChIKey is IHYVIXIFZOANCD-CLBRSFTRSA-N. The full InChI is InChI=1S/C25H46FN4O9PS/c1-2-39-40(26,34)18-17-37-14-13-35-11-12-36-15-16-38-25(33)28-10-6-5-9-27-22(31)8-4-3-7-21-23-20(19-41-21)29-24(32)30-23/h20-21,23H,2-19H2,1H3,(H,27,31)(H,28,33)(H2,29,30,32)/t20-,21-,23-,40?/m0/s1.

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

2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate has a molecular weight of 628.70 g/mol, XLogP of 2.58, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[ethoxy(fluoro)phosphoryl]ethoxy]ethoxy]ethoxy]ethyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate is sourced from PubChem (CID 78060673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).