(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid

C29H27ClN4O3 — CID 167005371

About (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid

(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 167005371) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
• PubChem CID: 167005371
• Molecular Formula: C29H27ClN4O3
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.18
• IUPAC Name: (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
• SMILES: Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCN(C(N)=O)C[C@H]1C(=O)O
• InChI: InChI=1S/C29H27ClN4O3/c1-19-14-22(11-10-21-8-5-9-24(25(21)16-31)20-6-3-2-4-7-20)26(30)15-23(19)17-33-12-13-34(29(32)37)18-27(33)28(35)36/h2-11,14-15,27H,12-13,17-18H2,1H3,(H2,32,37)(H,35,36)/b11-10+/t27-/m0/s1
• InChIKey: XTSZADSINYMKAN-GHUXWVSLSA-N
• XLogP: 5.01
• TPSA: 110.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?

The IUPAC name of (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid (CID 167005371) is (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCN(C(N)=O)C[C@H]1C(=O)O.

What is the InChIKey of (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?

The InChIKey is XTSZADSINYMKAN-GHUXWVSLSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-19-14-22(11-10-21-8-5-9-24(25(21)16-31)20-6-3-2-4-7-20)26(30)15-23(19)17-33-12-13-34(29(32)37)18-27(33)28(35)36/h2-11,14-15,27H,12-13,17-18H2,1H3,(H2,32,37)(H,35,36)/b11-10+/t27-/m0/s1.

What are the key properties of (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?

(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 515.01 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 167005371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).