3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid

C29H31ClN2O3 — CID 121426852

IUPAC3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
SMILESCc1c(CC(C)C(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIInChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyZKESDPLLYKBBLM-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.89
Rot. Bonds8

About 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid

3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid (PubChem CID 121426852) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
PubChem CID121426852
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
SMILESCc1c(CC(C)C(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIInChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyZKESDPLLYKBBLM-UHFFFAOYSA-N
XLogP6.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid (CID 121426852) is 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid is Cc1c(CC(C)C(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid?
The InChIKey is ZKESDPLLYKBBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid?
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid has a molecular weight of 491.03 g/mol, XLogP of 6.89, 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)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 121426852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).