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

C27H33Cl2NO5S — CID 58573352

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573352) has the molecular formula C27H33Cl2NO5S and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 58573352
• Molecular Formula: C27H33Cl2NO5S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H]([C@@H](C)S(=O)(=O)CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33Cl2NO5S/c1-5-23(17(3)36(34,35)6-2)30-25(18-10-12-20(28)13-11-18)22(19-8-7-9-21(29)14-19)15-27(4,26(30)33)16-24(31)32/h7-14,17,22-23,25H,5-6,15-16H2,1-4H3,(H,31,32)/t17-,22-,23+,25-,27-/m1/s1
• InChIKey: MSRKSLFBICFCIN-LKTDBREJSA-N
• XLogP: 6.13
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573352) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H]([C@@H](C)S(=O)(=O)CC)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)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is MSRKSLFBICFCIN-LKTDBREJSA-N. The full InChI is InChI=1S/C27H33Cl2NO5S/c1-5-23(17(3)36(34,35)6-2)30-25(18-10-12-20(28)13-11-18)22(19-8-7-9-21(29)14-19)15-27(4,26(30)33)16-24(31)32/h7-14,17,22-23,25H,5-6,15-16H2,1-4H3,(H,31,32)/t17-,22-,23+,25-,27-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 554.54 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).