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

C28H33Cl2NO5S — CID 89481833

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481833) has the molecular formula C28H33Cl2NO5S and a molecular weight of 566.55 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481833
• Molecular Formula: C28H33Cl2NO5S
• Molecular Weight: 566.55 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)C1CCC1)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C28H33Cl2NO5S/c1-17(13-24(18-9-11-20(29)12-10-18)37(35,36)22-7-4-8-22)26-23(19-5-3-6-21(30)14-19)15-28(2,16-25(32)33)27(34)31-26/h3,5-6,9-12,14,17,22-24,26H,4,7-8,13,15-16H2,1-2H3,(H,31,34)(H,32,33)/t17?,23-,24+,26+,28+/m1/s1
• InChIKey: KWANVXDUVVDTRG-OWPUQJRBSA-N
• XLogP: 6.18
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481833) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)C1CCC1)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1.

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

The InChIKey is KWANVXDUVVDTRG-OWPUQJRBSA-N. The full InChI is InChI=1S/C28H33Cl2NO5S/c1-17(13-24(18-9-11-20(29)12-10-18)37(35,36)22-7-4-8-22)26-23(19-5-3-6-21(30)14-19)15-28(2,16-25(32)33)27(34)31-26/h3,5-6,9-12,14,17,22-24,26H,4,7-8,13,15-16H2,1-2H3,(H,31,34)(H,32,33)/t17?,23-,24+,26+,28+/m1/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 566.55 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).