(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H105F4N9O21S2 — CID 102565390

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 102565390) has the molecular formula C65H105F4N9O21S2 and a molecular weight of 1488.72 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 102565390
• Molecular Formula: C65H105F4N9O21S2
• Molecular Weight: 1488.72 g/mol
• Exact Mass: 1487.68
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C65H105F4N9O21S2/c66-46-43-47(67)59(69)62(58(46)68)99-57(83)14-21-89-27-33-95-39-42-98-36-30-92-24-18-73-63(84)48(74-56(82)13-20-88-26-32-94-38-41-97-35-29-91-23-17-72-54(80)11-4-2-9-52-61-50(45-101-52)76-65(86)78-61)7-5-6-15-70-55(81)12-19-87-25-31-93-37-40-96-34-28-90-22-16-71-53(79)10-3-1-8-51-60-49(44-100-51)75-64(85)77-60/h43,48-52,60-61H,1-42,44-45H2,(H,70,81)(H,71,79)(H,72,80)(H,73,84)(H,74,82)(H2,75,77,85)(H2,76,78,86)
• InChIKey: GJQXHUQPZAWQFW-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 364.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 63
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.72
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 102565390) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCCCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is GJQXHUQPZAWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H105F4N9O21S2/c66-46-43-47(67)59(69)62(58(46)68)99-57(83)14-21-89-27-33-95-39-42-98-36-30-92-24-18-73-63(84)48(74-56(82)13-20-88-26-32-94-38-41-97-35-29-91-23-17-72-54(80)11-4-2-9-52-61-50(45-101-52)76-65(86)78-61)7-5-6-15-70-55(81)12-19-87-25-31-93-37-40-96-34-28-90-22-16-71-53(79)10-3-1-8-51-60-49(44-100-51)75-64(85)77-60/h43,48-52,60-61H,1-42,44-45H2,(H,70,81)(H,71,79)(H,72,80)(H,73,84)(H,74,82)(H2,75,77,85)(H2,76,78,86).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1488.72 g/mol, XLogP of 2.09, 63 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2,6-bis[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 102565390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).