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

C36H40FN3O5 — CID 59078102

IUPAC2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid
SMILESCNCCCOc1ccc(CC(NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C36H40FN3O5/c1-38-20-8-22-44-31-18-12-26(13-19-31)23-33(36(42)43)39-34(41)11-6-3-7-21-45-35-25-29(27-9-4-2-5-10-27)24-32(40-35)28-14-16-30(37)17-15-28/h2,4-5,9-10,12-19,24-25,33,38H,3,6-8,11,20-23H2,1H3,(H,39,41)(H,42,43)
InChIKeyFRYVTDXYRWMDGZ-UHFFFAOYSA-N
MW613.73 g/mol
LogP6.29
Rot. Bonds18

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

2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid (PubChem CID 59078102) has the molecular formula C36H40FN3O5 and a molecular weight of 613.73 g/mol. Its IUPAC name is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid
PubChem CID59078102
Molecular FormulaC36H40FN3O5
Molecular Weight613.73 g/mol
Exact Mass613.30
IUPAC Name2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid
SMILESCNCCCOc1ccc(CC(NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C36H40FN3O5/c1-38-20-8-22-44-31-18-12-26(13-19-31)23-33(36(42)43)39-34(41)11-6-3-7-21-45-35-25-29(27-9-4-2-5-10-27)24-32(40-35)28-14-16-30(37)17-15-28/h2,4-5,9-10,12-19,24-25,33,38H,3,6-8,11,20-23H2,1H3,(H,39,41)(H,42,43)
InChIKeyFRYVTDXYRWMDGZ-UHFFFAOYSA-N
XLogP6.29
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid (CID 59078102) is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid is CNCCCOc1ccc(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-(methylamino)propoxy]phenyl]propanoic acid?
The InChIKey is FRYVTDXYRWMDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O5/c1-38-20-8-22-44-31-18-12-26(13-19-31)23-33(36(42)43)39-34(41)11-6-3-7-21-45-35-25-29(27-9-4-2-5-10-27)24-32(40-35)28-14-16-30(37)17-15-28/h2,4-5,9-10,12-19,24-25,33,38H,3,6-8,11,20-23H2,1H3,(H,39,41)(H,42,43).
What are the key properties of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid?
2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-(methylamino)propoxy]phenyl]propanoic acid has a molecular weight of 613.73 g/mol, XLogP of 6.29, 18 rotatable bonds, 3 hydrogen bond donors, and 6 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-(methylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 59078102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).