3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C27H34ClN3O4 — CID 58458021

About 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 58458021) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 58458021
• Molecular Formula: C27H34ClN3O4
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.22
• IUPAC Name: 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)[C@@H](NC(=O)c1cccc(CC(N)=O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C27H34ClN3O4/c1-17(2)23(30-24(33)19-7-5-6-18(14-19)15-22(29)32)25(34)31-13-12-27(35,26(3,4)16-31)20-8-10-21(28)11-9-20/h5-11,14,17,23,35H,12-13,15-16H2,1-4H3,(H2,29,32)(H,30,33)/t23-,27+/m1/s1
• InChIKey: KUELCXCTTNLJBR-KCWPFWIISA-N
• XLogP: 3.27
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 58458021) is 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

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

What is the InChIKey of 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is KUELCXCTTNLJBR-KCWPFWIISA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-17(2)23(30-24(33)19-7-5-6-18(14-19)15-22(29)32)25(34)31-13-12-27(35,26(3,4)16-31)20-8-10-21(28)11-9-20/h5-11,14,17,23,35H,12-13,15-16H2,1-4H3,(H2,29,32)(H,30,33)/t23-,27+/m1/s1.

What are the key properties of 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?

3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 500.04 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 58458021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).