4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid

C29H36ClN3O6 — CID 58457242

About 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid

4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 58457242) has the molecular formula C29H36ClN3O6 and a molecular weight of 558.08 g/mol. Its IUPAC name is 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
• PubChem CID: 58457242
• Molecular Formula: C29H36ClN3O6
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
• SMILES: CC(C)[C@@H](NC(=O)c1cccc(NC(=O)CCC(=O)O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C29H36ClN3O6/c1-18(2)25(32-26(37)19-6-5-7-22(16-19)31-23(34)12-13-24(35)36)27(38)33-15-14-29(39,28(3,4)17-33)20-8-10-21(30)11-9-20/h5-11,16,18,25,39H,12-15,17H2,1-4H3,(H,31,34)(H,32,37)(H,35,36)/t25-,29+/m1/s1
• InChIKey: PQLDBDJQXKVWFA-IRPSRAIASA-N
• XLogP: 4.04
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid (CID 58457242) is 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid is CC(C)[C@@H](NC(=O)c1cccc(NC(=O)CCC(=O)O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid?

The InChIKey is PQLDBDJQXKVWFA-IRPSRAIASA-N. The full InChI is InChI=1S/C29H36ClN3O6/c1-18(2)25(32-26(37)19-6-5-7-22(16-19)31-23(34)12-13-24(35)36)27(38)33-15-14-29(39,28(3,4)17-33)20-8-10-21(30)11-9-20/h5-11,16,18,25,39H,12-15,17H2,1-4H3,(H,31,34)(H,32,37)(H,35,36)/t25-,29+/m1/s1.

What are the key properties of 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid?

4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 558.08 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 58457242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).