3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid

C31H36N2O3 — CID 121426864

IUPAC3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid
SMILESCCc1cncc(-c2ccc(C(C(=O)Nc3cccc(C(C)CC(=O)O)c3C)C3CCCC3)cc2)c1
InChIInChI=1S/C31H36N2O3/c1-4-22-17-26(19-32-18-22)23-12-14-25(15-13-23)30(24-8-5-6-9-24)31(36)33-28-11-7-10-27(21(28)3)20(2)16-29(34)35/h7,10-15,17-20,24,30H,4-6,8-9,16H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyIROYHFMHLMRKKF-UHFFFAOYSA-N
MW484.64 g/mol
LogP7.11
Rot. Bonds9

About 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid

3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid (PubChem CID 121426864) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid
PubChem CID121426864
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid
SMILESCCc1cncc(-c2ccc(C(C(=O)Nc3cccc(C(C)CC(=O)O)c3C)C3CCCC3)cc2)c1
InChIInChI=1S/C31H36N2O3/c1-4-22-17-26(19-32-18-22)23-12-14-25(15-13-23)30(24-8-5-6-9-24)31(36)33-28-11-7-10-27(21(28)3)20(2)16-29(34)35/h7,10-15,17-20,24,30H,4-6,8-9,16H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyIROYHFMHLMRKKF-UHFFFAOYSA-N
XLogP7.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane
CID 145102010
(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
CID 121417237
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid
CID 121426862
3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid
CID 121417193
3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
CID 121426934
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426962
(2R)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417195
(2S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417048
3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417074
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417224
methyl 3-[3-[[2-(4-bromophenyl)-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoate
CID 121426952

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid (CID 121426864) is 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid is CCc1cncc(-c2ccc(C(C(=O)Nc3cccc(C(C)CC(=O)O)c3C)C3CCCC3)cc2)c1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid?
The InChIKey is IROYHFMHLMRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-4-22-17-26(19-32-18-22)23-12-14-25(15-13-23)30(24-8-5-6-9-24)31(36)33-28-11-7-10-27(21(28)3)20(2)16-29(34)35/h7,10-15,17-20,24,30H,4-6,8-9,16H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid?
3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid has a molecular weight of 484.64 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 121426864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).