5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid

C39H34N2O5 — CID 148647907

IUPAC5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
SMILESCc1ccc(-c2ccc([C@@H](COc3ccc(-c4cc5ccccc5o4)cn3)Nc3ccc(C(=O)CCCC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C39H34N2O5/c1-26-9-11-27(12-10-26)28-13-15-29(16-14-28)34(41-33-20-17-30(18-21-33)35(42)6-4-8-39(43)44)25-45-38-22-19-32(24-40-38)37-23-31-5-2-3-7-36(31)46-37/h2-3,5,7,9-24,34,41H,4,6,8,25H2,1H3,(H,43,44)/t34-/m1/s1
InChIKeyNLIIHBACFXMBFA-UUWRZZSWSA-N
MW610.71 g/mol
LogP9.14
Rot. Bonds13

About 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 148647907) has the molecular formula C39H34N2O5 and a molecular weight of 610.71 g/mol. Its IUPAC name is 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
PubChem CID148647907
Molecular FormulaC39H34N2O5
Molecular Weight610.71 g/mol
Exact Mass610.25
IUPAC Name5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
SMILESCc1ccc(-c2ccc([C@@H](COc3ccc(-c4cc5ccccc5o4)cn3)Nc3ccc(C(=O)CCCC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C39H34N2O5/c1-26-9-11-27(12-10-26)28-13-15-29(16-14-28)34(41-33-20-17-30(18-21-33)35(42)6-4-8-39(43)44)25-45-38-22-19-32(24-40-38)37-23-31-5-2-3-7-36(31)46-37/h2-3,5,7,9-24,34,41H,4,6,8,25H2,1H3,(H,43,44)/t34-/m1/s1
InChIKeyNLIIHBACFXMBFA-UUWRZZSWSA-N
XLogP9.14
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[[2-[4-(1-benzofuran-2-yl)phenoxy]-1-phenylethyl]amino]phenyl]-5-oxopentanoic acid
CID 158980065
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
3-[[6-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 146224609
5-[4-[[(1S)-2-[4-(1-benzofuran-2-yl)phenyl]-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 160940214
5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158509206
5-[4-[[(2S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-yl]-ethylamino]phenyl]-5-oxopentanoic acid
CID 159475007
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 162240332
3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
CID 146224554
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate
CID 161212816
5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 157277812
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid (CID 148647907) is 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid is Cc1ccc(-c2ccc([C@@H](COc3ccc(-c4cc5ccccc5o4)cn3)Nc3ccc(C(=O)CCCC(=O)O)cc3)cc2)cc1.
What is the InChIKey of 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is NLIIHBACFXMBFA-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H34N2O5/c1-26-9-11-27(12-10-26)28-13-15-29(16-14-28)34(41-33-20-17-30(18-21-33)35(42)6-4-8-39(43)44)25-45-38-22-19-32(24-40-38)37-23-31-5-2-3-7-36(31)46-37/h2-3,5,7,9-24,34,41H,4,6,8,25H2,1H3,(H,43,44)/t34-/m1/s1.
What are the key properties of 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 610.71 g/mol, XLogP of 9.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 148647907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).