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

C24H29Cl2N3O5S — CID 143005537

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

methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 143005537) has the molecular formula C24H29Cl2N3O5S and a molecular weight of 542.49 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
• PubChem CID: 143005537
• Molecular Formula: C24H29Cl2N3O5S
• Molecular Weight: 542.49 g/mol
• Exact Mass: 541.12
• IUPAC Name: methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
• SMILES: COC(=O)[C@H](CN1CCCC1=O)NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1
• InChI: InChI=1S/C24H29Cl2N3O5S/c1-34-24(33)17(14-29-11-3-4-19(29)30)27-23(32)16-9-12-28(13-10-16)20(31)8-6-15-5-7-18(35-2)22(26)21(15)25/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,27,32)/b8-6+/t17-/m0/s1
• InChIKey: OAFIOTGAIVGPGS-JKNJVXJCSA-N
• XLogP: 3.25
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate (CID 143005537) is methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate.

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

The canonical SMILES for methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate is COC(=O)[C@H](CN1CCCC1=O)NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1.

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

The InChIKey is OAFIOTGAIVGPGS-JKNJVXJCSA-N. The full InChI is InChI=1S/C24H29Cl2N3O5S/c1-34-24(33)17(14-29-11-3-4-19(29)30)27-23(32)16-9-12-28(13-10-16)20(31)8-6-15-5-7-18(35-2)22(26)21(15)25/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,27,32)/b8-6+/t17-/m0/s1.

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

methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 542.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 143005537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).