3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane

C31H37ClN2O3 — CID 145102010

About 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane

3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane (PubChem CID 145102010) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane.

Molecular Properties

• Compound Name: 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane
• PubChem CID: 145102010
• Molecular Formula: C31H37ClN2O3
• Molecular Weight: 521.10 g/mol
• Exact Mass: 520.25
• IUPAC Name: 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane
• SMILES: CC.Cc1ncc(-c2ccc(C(C(=O)Nc3cccc(C(C)CC(=O)O)c3C)C3CCC3)cc2)cc1Cl
• InChI: InChI=1S/C29H31ClN2O3.C2H6/c1-17(14-27(33)34)24-8-5-9-26(18(24)2)32-29(35)28(21-6-4-7-21)22-12-10-20(11-13-22)23-15-25(30)19(3)31-16-23;1-2/h5,8-13,15-17,21,28H,4,6-7,14H2,1-3H3,(H,32,35)(H,33,34);1-2H3
• InChIKey: GTQHMEFJQZKZSJ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.10
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane?

The IUPAC name of 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane (CID 145102010) is 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane.

What is the SMILES notation for 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane?

The canonical SMILES for 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane is CC.Cc1ncc(-c2ccc(C(C(=O)Nc3cccc(C(C)CC(=O)O)c3C)C3CCC3)cc2)cc1Cl.

What is the InChIKey of 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane?

The InChIKey is GTQHMEFJQZKZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3.C2H6/c1-17(14-27(33)34)24-8-5-9-26(18(24)2)32-29(35)28(21-6-4-7-21)22-12-10-20(11-13-22)23-15-25(30)19(3)31-16-23;1-2/h5,8-13,15-17,21,28H,4,6-7,14H2,1-3H3,(H,32,35)(H,33,34);1-2H3.

What are the key properties of 3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane?

3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane has a molecular weight of 521.10 g/mol, XLogP of 8.15, 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-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane is sourced from PubChem (CID 145102010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).