2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid

C23H27Cl2N3O5S — CID 11649416

About 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid

2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 11649416) has the molecular formula C23H27Cl2N3O5S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid
• PubChem CID: 11649416
• Molecular Formula: C23H27Cl2N3O5S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.10
• IUPAC Name: 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid
• SMILES: CSc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(CN3CCCC3=O)C(=O)O)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C23H27Cl2N3O5S/c1-34-17-6-4-14(20(24)21(17)25)5-7-19(30)27-11-8-15(9-12-27)22(31)26-16(23(32)33)13-28-10-2-3-18(28)29/h4-7,15-16H,2-3,8-13H2,1H3,(H,26,31)(H,32,33)/b7-5+
• InChIKey: PTUYQWFQBLZGBV-FNORWQNLSA-N
• XLogP: 3.16
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid?

The IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid (CID 11649416) is 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid?

The canonical SMILES for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid is CSc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(CN3CCCC3=O)C(=O)O)CC2)c(Cl)c1Cl.

What is the InChIKey of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid?

The InChIKey is PTUYQWFQBLZGBV-FNORWQNLSA-N. The full InChI is InChI=1S/C23H27Cl2N3O5S/c1-34-17-6-4-14(20(24)21(17)25)5-7-19(30)27-11-8-15(9-12-27)22(31)26-16(23(32)33)13-28-10-2-3-18(28)29/h4-7,15-16H,2-3,8-13H2,1H3,(H,26,31)(H,32,33)/b7-5+.

What are the key properties of 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid?

2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 528.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 11649416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).