(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid

C28H43NO6 — CID 122583857

About (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid

(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid (PubChem CID 122583857) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid
• PubChem CID: 122583857
• Molecular Formula: C28H43NO6
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.31
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid
• SMILES: CCC(CC)[C@]1(C(=O)O)CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1
• InChI: InChI=1S/C28H43NO6/c1-6-21(7-2)28(27(31)32)15-11-12-16-29(28)26(30)24(19-13-9-8-10-14-19)20-17-22(33-3)25(35-5)23(18-20)34-4/h17-19,21,24H,6-16H2,1-5H3,(H,31,32)/t24-,28-/m0/s1
• InChIKey: YQZLTWYWKUVUJR-CUBQBAPOSA-N
• XLogP: 5.65
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid (CID 122583857) is (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid is CCC(CC)[C@]1(C(=O)O)CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid?

The InChIKey is YQZLTWYWKUVUJR-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H43NO6/c1-6-21(7-2)28(27(31)32)15-11-12-16-29(28)26(30)24(19-13-9-8-10-14-19)20-17-22(33-3)25(35-5)23(18-20)34-4/h17-19,21,24H,6-16H2,1-5H3,(H,31,32)/t24-,28-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid?

(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid has a molecular weight of 489.65 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 122583857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).