2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C34H35N3O6 — CID 23501747

IUPAC2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)(NC(=O)CCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C34H35N3O6/c1-34(2,33(42)36-29(32(40)41)20-23-15-17-27(38)18-16-23)37-30(39)14-9-19-43-31-22-26(24-10-5-3-6-11-24)21-28(35-31)25-12-7-4-8-13-25/h3-8,10-13,15-18,21-22,29,38H,9,14,19-20H2,1-2H3,(H,36,42)(H,37,39)(H,40,41)
InChIKeyWRLTUFONSSBKFA-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.99
Rot. Bonds13

About 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 23501747) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID23501747
Molecular FormulaC34H35N3O6
Molecular Weight581.67 g/mol
Exact Mass581.25
IUPAC Name2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)(NC(=O)CCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C34H35N3O6/c1-34(2,33(42)36-29(32(40)41)20-23-15-17-27(38)18-16-23)37-30(39)14-9-19-43-31-22-26(24-10-5-3-6-11-24)21-28(35-31)25-12-7-4-8-13-25/h3-8,10-13,15-18,21-22,29,38H,9,14,19-20H2,1-2H3,(H,36,42)(H,37,39)(H,40,41)
InChIKeyWRLTUFONSSBKFA-UHFFFAOYSA-N
XLogP4.99
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid
CID 57067537
2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089101
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 104905669
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
CID 142139693
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
CID 59078044

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 23501747) is 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)(NC(=O)CCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WRLTUFONSSBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-34(2,33(42)36-29(32(40)41)20-23-15-17-27(38)18-16-23)37-30(39)14-9-19-43-31-22-26(24-10-5-3-6-11-24)21-28(35-31)25-12-7-4-8-13-25/h3-8,10-13,15-18,21-22,29,38H,9,14,19-20H2,1-2H3,(H,36,42)(H,37,39)(H,40,41).
What are the key properties of 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 581.67 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(4,6-diphenyl-2-pyridinyl)oxy]butanoylamino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 23501747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).