(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid

C32H34N2O2 — CID 177068526

About (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 177068526) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 177068526
• Molecular Formula: C32H34N2O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.26
• IUPAC Name: (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(CN2CCCC[C@H]2C(=O)O)c(C(C)C)cc1/C=C/c1cccc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C32H34N2O2/c1-22(2)29-19-26(23(3)18-27(29)21-34-17-8-7-14-31(34)32(35)36)16-15-25-12-9-13-28(30(25)20-33)24-10-5-4-6-11-24/h4-6,9-13,15-16,18-19,22,31H,7-8,14,17,21H2,1-3H3,(H,35,36)/b16-15+/t31-/m0/s1
• InChIKey: DCBCEOUMOVEVQV-YDHAZUHESA-N
• XLogP: 7.27
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid (CID 177068526) is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(C(C)C)cc1/C=C/c1cccc(-c2ccccc2)c1C#N.

What is the InChIKey of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is DCBCEOUMOVEVQV-YDHAZUHESA-N. The full InChI is InChI=1S/C32H34N2O2/c1-22(2)29-19-26(23(3)18-27(29)21-34-17-8-7-14-31(34)32(35)36)16-15-25-12-9-13-28(30(25)20-33)24-10-5-4-6-11-24/h4-6,9-13,15-16,18-19,22,31H,7-8,14,17,21H2,1-3H3,(H,35,36)/b16-15+/t31-/m0/s1.

What are the key properties of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 478.64 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 177068526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).