(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate

C26H34F4N4O7S — CID 77078386

About (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 77078386) has the molecular formula C26H34F4N4O7S and a molecular weight of 622.64 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 77078386
• Molecular Formula: C26H34F4N4O7S
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.21
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H34F4N4O7S/c27-15-13-16(28)23(30)25(22(15)29)41-21(37)6-10-40-12-11-39-9-5-20(36)32-8-7-31-19(35)4-2-1-3-18-24-17(14-42-18)33-26(38)34-24/h13,17-18,24H,1-12,14H2,(H,31,35)(H,32,36)(H2,33,34,38)/t17-,18-,24-/m0/s1
• InChIKey: JQYPTNZYNZCMGB-XFAGBWLFSA-N
• XLogP: 1.92
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
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'}, {'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-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate (CID 77078386) is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is JQYPTNZYNZCMGB-XFAGBWLFSA-N. The full InChI is InChI=1S/C26H34F4N4O7S/c27-15-13-16(28)23(30)25(22(15)29)41-21(37)6-10-40-12-11-39-9-5-20(36)32-8-7-31-19(35)4-2-1-3-18-24-17(14-42-18)33-26(38)34-24/h13,17-18,24H,1-12,14H2,(H,31,35)(H,32,36)(H2,33,34,38)/t17-,18-,24-/m0/s1.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 622.64 g/mol, XLogP of 1.92, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 77078386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).