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

C29H30Cl2N2O3 — CID 121426916

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

3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121426916) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 121426916
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)c(Cl)cc1-c1cncc(Cl)c1
• InChI: InChI=1S/C29H30Cl2N2O3/c1-17-12-24(25(31)14-23(17)21-13-22(30)16-32-15-21)28(20-6-3-4-7-20)29(36)33-26-9-5-8-19(18(26)2)10-11-27(34)35/h5,8-9,12-16,20,28H,3-4,6-7,10-11H2,1-2H3,(H,33,36)(H,34,35)
• InChIKey: OEOZOGVRFAIGDN-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid (CID 121426916) is 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid is Cc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)c(Cl)cc1-c1cncc(Cl)c1.

What is the InChIKey of 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is OEOZOGVRFAIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-17-12-24(25(31)14-23(17)21-13-22(30)16-32-15-21)28(20-6-3-4-7-20)29(36)33-26-9-5-8-19(18(26)2)10-11-27(34)35/h5,8-9,12-16,20,28H,3-4,6-7,10-11H2,1-2H3,(H,33,36)(H,34,35).

What are the key properties of 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 525.48 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-chloro-4-(5-chloro-3-pyridinyl)-5-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121426916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).