2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid

C28H36Cl2N2O5S — CID 67999996

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid (PubChem CID 67999996) has the molecular formula C28H36Cl2N2O5S and a molecular weight of 583.58 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid
• PubChem CID: 67999996
• Molecular Formula: C28H36Cl2N2O5S
• Molecular Weight: 583.58 g/mol
• Exact Mass: 582.17
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid
• SMILES: CCC(C(C)NS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H36Cl2N2O5S/c1-6-24(18(4)31-38(36,37)17(2)3)32-26(19-10-12-21(29)13-11-19)23(20-8-7-9-22(30)14-20)15-28(5,27(32)35)16-25(33)34/h7-14,17-18,23-24,26,31H,6,15-16H2,1-5H3,(H,33,34)
• InChIKey: KPLWQYWSVHXXSE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid (CID 67999996) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid is CCC(C(C)NS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid?

The InChIKey is KPLWQYWSVHXXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O5S/c1-6-24(18(4)31-38(36,37)17(2)3)32-26(19-10-12-21(29)13-11-19)23(20-8-7-9-22(30)14-20)15-28(5,27(32)35)16-25(33)34/h7-14,17-18,23-24,26,31H,6,15-16H2,1-5H3,(H,33,34).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid has a molecular weight of 583.58 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67999996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).