2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid

C40H46FN3O7 — CID 23501830

About 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid

2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid (PubChem CID 23501830) has the molecular formula C40H46FN3O7 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
• PubChem CID: 23501830
• Molecular Formula: C40H46FN3O7
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.33
• IUPAC Name: 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(CC(NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1
• InChI: InChI=1S/C40H46FN3O7/c1-40(2,3)51-39(48)42-22-10-24-49-33-20-14-28(15-21-33)25-35(38(46)47)43-36(45)13-8-5-9-23-50-37-27-31(29-11-6-4-7-12-29)26-34(44-37)30-16-18-32(41)19-17-30/h4,6-7,11-12,14-21,26-27,35H,5,8-10,13,22-25H2,1-3H3,(H,42,48)(H,43,45)(H,46,47)
• InChIKey: UKTLHMRRDULWIQ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid (CID 23501830) is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NCCCOc1ccc(CC(NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1.

What is the InChIKey of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?

The InChIKey is UKTLHMRRDULWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN3O7/c1-40(2,3)51-39(48)42-22-10-24-49-33-20-14-28(15-21-33)25-35(38(46)47)43-36(45)13-8-5-9-23-50-37-27-31(29-11-6-4-7-12-29)26-34(44-37)30-16-18-32(41)19-17-30/h4,6-7,11-12,14-21,26-27,35H,5,8-10,13,22-25H2,1-3H3,(H,42,48)(H,43,45)(H,46,47).

What are the key properties of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?

2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid has a molecular weight of 699.82 g/mol, XLogP of 7.60, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 23501830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).