4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid

C37H44Cl2N2O6S — CID 163694252

About 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid

4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid (PubChem CID 163694252) has the molecular formula C37H44Cl2N2O6S and a molecular weight of 715.74 g/mol. Its IUPAC name is 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid
• PubChem CID: 163694252
• Molecular Formula: C37H44Cl2N2O6S
• Molecular Weight: 715.74 g/mol
• Exact Mass: 714.23
• IUPAC Name: 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid
• SMILES: [H]N=S(=O)(C[C@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)Cc2ccc(C(=O)O)c(OC)c2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C37H44Cl2N2O6S/c1-22(2)32(21-48(40,46)23(3)4)41-34(25-11-13-27(38)14-12-25)31(26-8-7-9-28(39)18-26)20-37(5,36(41)45)19-29(42)16-24-10-15-30(35(43)44)33(17-24)47-6/h7-15,17-18,22-23,31-32,34,40H,16,19-21H2,1-6H3,(H,43,44)/t31-,32-,34-,37+,48?/m1/s1
• InChIKey: JVOLDHOJXKIETQ-DCLDHQQQSA-N
• XLogP: 8.45
• TPSA: 124.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.74
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid (CID 163694252) is 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid is [H]N=S(=O)(C[C@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)Cc2ccc(C(=O)O)c(OC)c2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)C.

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

The InChIKey is JVOLDHOJXKIETQ-DCLDHQQQSA-N. The full InChI is InChI=1S/C37H44Cl2N2O6S/c1-22(2)32(21-48(40,46)23(3)4)41-34(25-11-13-27(38)14-12-25)31(26-8-7-9-28(39)18-26)20-37(5,36(41)45)19-29(42)16-24-10-15-30(35(43)44)33(17-24)47-6/h7-15,17-18,22-23,31-32,34,40H,16,19-21H2,1-6H3,(H,43,44)/t31-,32-,34-,37+,48?/m1/s1.

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

4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid has a molecular weight of 715.74 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid is sourced from PubChem (CID 163694252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).