2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C31H33Cl2N3O5S — CID 89481482

About 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481482) has the molecular formula C31H33Cl2N3O5S and a molecular weight of 630.59 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481482
• Molecular Formula: C31H33Cl2N3O5S
• Molecular Weight: 630.59 g/mol
• Exact Mass: 629.15
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(CC(NS(=O)(=O)Cc2cccnc2)(c2ccc(Cl)cc2)C2CC2)NC1=O
• InChI: InChI=1S/C31H33Cl2N3O5S/c1-30(17-28(37)38)15-26(21-5-2-6-25(33)14-21)27(35-29(30)39)16-31(22-7-8-22,23-9-11-24(32)12-10-23)36-42(40,41)19-20-4-3-13-34-18-20/h2-6,9-14,18,22,26-27,36H,7-8,15-17,19H2,1H3,(H,35,39)(H,37,38)
• InChIKey: PBFHMTGLBHEIJA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481482) is 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(CC(NS(=O)(=O)Cc2cccnc2)(c2ccc(Cl)cc2)C2CC2)NC1=O.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is PBFHMTGLBHEIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5S/c1-30(17-28(37)38)15-26(21-5-2-6-25(33)14-21)27(35-29(30)39)16-31(22-7-8-22,23-9-11-24(32)12-10-23)36-42(40,41)19-20-4-3-13-34-18-20/h2-6,9-14,18,22,26-27,36H,7-8,15-17,19H2,1H3,(H,35,39)(H,37,38).

What are the key properties of 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 630.59 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-(pyridin-3-ylmethylsulfonylamino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).