2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C29H37Cl2N3O5S — CID 174192862

About 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174192862) has the molecular formula C29H37Cl2N3O5S and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 174192862
• Molecular Formula: C29H37Cl2N3O5S
• Molecular Weight: 610.60 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(CN1CCN(S(C)(=O)=O)CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H37Cl2N3O5S/c1-4-24(19-32-12-14-33(15-13-32)40(3,38)39)34-27(20-8-10-22(30)11-9-20)25(21-6-5-7-23(31)16-21)17-29(2,28(34)37)18-26(35)36/h5-11,16,24-25,27H,4,12-15,17-19H2,1-3H3,(H,35,36)/t24?,25?,27-,29-/m1/s1
• InChIKey: QLIUZENCTKECIG-HXMOSCPISA-N
• XLogP: 4.89
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 174192862) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CCC(CN1CCN(S(C)(=O)=O)CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is QLIUZENCTKECIG-HXMOSCPISA-N. The full InChI is InChI=1S/C29H37Cl2N3O5S/c1-4-24(19-32-12-14-33(15-13-32)40(3,38)39)34-27(20-8-10-22(30)11-9-20)25(21-6-5-7-23(31)16-21)17-29(2,28(34)37)18-26(35)36/h5-11,16,24-25,27H,4,12-15,17-19H2,1-3H3,(H,35,36)/t24?,25?,27-,29-/m1/s1.

What are the key properties of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 610.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174192862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).