2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid

C27H33ClINO5S — CID 163838670

About 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 163838670) has the molecular formula C27H33ClINO5S and a molecular weight of 645.99 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 163838670
• Molecular Formula: C27H33ClINO5S
• Molecular Weight: 645.99 g/mol
• Exact Mass: 645.08
• IUPAC Name: 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(CS(=O)(=O)CC)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(I)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33ClINO5S/c1-4-22(17-36(34,35)6-3)30-25(18-10-12-20(28)13-11-18)23(19-8-7-9-21(29)14-19)15-27(5-2,26(30)33)16-24(31)32/h7-14,22-23,25H,4-6,15-17H2,1-3H3,(H,31,32)/t22?,23-,25-,27-/m1/s1
• InChIKey: OKADWLLCNCEYLD-MHHNFUGISA-N
• XLogP: 6.09
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.99
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid (CID 163838670) is 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid is CCC(CS(=O)(=O)CC)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(I)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is OKADWLLCNCEYLD-MHHNFUGISA-N. The full InChI is InChI=1S/C27H33ClINO5S/c1-4-22(17-36(34,35)6-3)30-25(18-10-12-20(28)13-11-18)23(19-8-7-9-21(29)14-19)15-27(5-2,26(30)33)16-24(31)32/h7-14,22-23,25H,4-6,15-17H2,1-3H3,(H,31,32)/t22?,23-,25-,27-/m1/s1.

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

2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 645.99 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 163838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).