4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid

C31H30Cl2N2O5S — CID 73039575

About 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid

4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 73039575) has the molecular formula C31H30Cl2N2O5S and a molecular weight of 613.56 g/mol. Its IUPAC name is 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid
• PubChem CID: 73039575
• Molecular Formula: C31H30Cl2N2O5S
• Molecular Weight: 613.56 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid
• SMILES: COc1ccccc1Sc1ccc(C=CC(=O)N2CCC(NC(=O)CC(C(=O)O)c3ccccc3)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C31H30Cl2N2O5S/c1-40-24-9-5-6-10-25(24)41-26-13-11-21(29(32)30(26)33)12-14-28(37)35-17-15-22(16-18-35)34-27(36)19-23(31(38)39)20-7-3-2-4-8-20/h2-14,22-23H,15-19H2,1H3,(H,34,36)(H,38,39)
• InChIKey: VTSRCFJZNFQBNN-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	6.53
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 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid?

The IUPAC name of 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid (CID 73039575) is 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid.

What is the SMILES notation for 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid?

The canonical SMILES for 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid is COc1ccccc1Sc1ccc(C=CC(=O)N2CCC(NC(=O)CC(C(=O)O)c3ccccc3)CC2)c(Cl)c1Cl.

What is the InChIKey of 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid?

The InChIKey is VTSRCFJZNFQBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O5S/c1-40-24-9-5-6-10-25(24)41-26-13-11-21(29(32)30(26)33)12-14-28(37)35-17-15-22(16-18-35)34-27(36)19-23(31(38)39)20-7-3-2-4-8-20/h2-14,22-23H,15-19H2,1H3,(H,34,36)(H,38,39).

What are the key properties of 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid?

4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 613.56 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 73039575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).