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

C29H35Cl2NO6S — CID 89481053

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481053) has the molecular formula C29H35Cl2NO6S and a molecular weight of 596.57 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481053
• Molecular Formula: C29H35Cl2NO6S
• Molecular Weight: 596.57 g/mol
• Exact Mass: 595.16
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: C[C@@H](CCS(=O)(=O)C1CCOCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H35Cl2NO6S/c1-19(12-15-39(36,37)24-10-13-38-14-11-24)32-27(20-6-8-22(30)9-7-20)25(21-4-3-5-23(31)16-21)17-29(2,28(32)35)18-26(33)34/h3-9,16,19,24-25,27H,10-15,17-18H2,1-2H3,(H,33,34)/t19-,25+,27+,29+/m0/s1
• InChIKey: CFXFPWDQXPSDGJ-NAVWYCAUSA-N
• XLogP: 5.90
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 89481053) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is C[C@@H](CCS(=O)(=O)C1CCOCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is CFXFPWDQXPSDGJ-NAVWYCAUSA-N. The full InChI is InChI=1S/C29H35Cl2NO6S/c1-19(12-15-39(36,37)24-10-13-38-14-11-24)32-27(20-6-8-22(30)9-7-20)25(21-4-3-5-23(31)16-21)17-29(2,28(32)35)18-26(33)34/h3-9,16,19,24-25,27H,10-15,17-18H2,1-2H3,(H,33,34)/t19-,25+,27+,29+/m0/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 596.57 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-4-(oxan-4-ylsulfonyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).