3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane

C31H37ClN2O3 — CID 145102022

IUPAC3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane
SMILESCC.Cc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)ccc1-c1cncc(Cl)c1
InChIInChI=1S/C29H31ClN2O3.C2H6/c1-18-14-22(10-12-25(18)23-15-24(30)17-31-16-23)28(21-6-3-4-7-21)29(35)32-26-9-5-8-20(19(26)2)11-13-27(33)34;1-2/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,32,35)(H,33,34);1-2H3
InChIKeyWUVJLVHNMYXBEO-UHFFFAOYSA-N
MW521.10 g/mol
LogP7.97
Rot. Bonds8

About 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane

3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane (PubChem CID 145102022) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane
PubChem CID145102022
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane
SMILESCC.Cc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)ccc1-c1cncc(Cl)c1
InChIInChI=1S/C29H31ClN2O3.C2H6/c1-18-14-22(10-12-25(18)23-15-24(30)17-31-16-23)28(21-6-3-4-7-21)29(35)32-26-9-5-8-20(19(26)2)11-13-27(33)34;1-2/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,32,35)(H,33,34);1-2H3
InChIKeyWUVJLVHNMYXBEO-UHFFFAOYSA-N
XLogP7.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426960
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426962
3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426916
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417224
3-[3-[[(2R)-2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417219
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-2,5-difluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426888
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879
3-[3-[[(2R)-2-cyclopentyl-2-[4-(5-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417074
(2S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417048
3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121417269
(2R)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417195
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-(1-methyl-2-oxopyrrolidin-3-yl)acetyl]amino]-2-methylphenyl]propanoic acid
CID 155529702

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane?
The IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane (CID 145102022) is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane?
The canonical SMILES for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane is CC.Cc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)ccc1-c1cncc(Cl)c1.
What is the InChIKey of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane?
The InChIKey is WUVJLVHNMYXBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3.C2H6/c1-18-14-22(10-12-25(18)23-15-24(30)17-31-16-23)28(21-6-3-4-7-21)29(35)32-26-9-5-8-20(19(26)2)11-13-27(33)34;1-2/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,32,35)(H,33,34);1-2H3.
What are the key properties of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane?
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane has a molecular weight of 521.10 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane is sourced from PubChem (CID 145102022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).