3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H32N2O4 — CID 121426855

IUPAC3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCOc1ncccc1-c1ccc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)cc1
InChIInChI=1S/C29H32N2O4/c1-19-20(16-17-26(32)33)9-5-11-25(19)31-28(34)27(22-7-3-4-8-22)23-14-12-21(13-15-23)24-10-6-18-30-29(24)35-2/h5-6,9-15,18,22,27H,3-4,7-8,16-17H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyRWYQXYMBOYYLEN-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.00
Rot. Bonds9

About 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121426855) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121426855
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCOc1ncccc1-c1ccc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)cc1
InChIInChI=1S/C29H32N2O4/c1-19-20(16-17-26(32)33)9-5-11-25(19)31-28(34)27(22-7-3-4-8-22)23-14-12-21(13-15-23)24-10-6-18-30-29(24)35-2/h5-6,9-15,18,22,27H,3-4,7-8,16-17H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyRWYQXYMBOYYLEN-UHFFFAOYSA-N
XLogP6.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121426855) is 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is COc1ncccc1-c1ccc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)cc1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is RWYQXYMBOYYLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19-20(16-17-26(32)33)9-5-11-25(19)31-28(34)27(22-7-3-4-8-22)23-14-12-21(13-15-23)24-10-6-18-30-29(24)35-2/h5-6,9-15,18,22,27H,3-4,7-8,16-17H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 472.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-(2-methoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121426855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).