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

C27H33Cl2NO5S — CID 118412095

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

2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 118412095) has the molecular formula C27H33Cl2NO5S and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 118412095
• Molecular Formula: C27H33Cl2NO5S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CCS(=O)(=O)CC)N1C(=O)[C@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33Cl2NO5S/c1-4-22(13-14-36(34,35)5-2)30-25(18-9-11-20(28)12-10-18)23(19-7-6-8-21(29)15-19)16-27(3,26(30)33)17-24(31)32/h6-12,15,22-23,25H,4-5,13-14,16-17H2,1-3H3,(H,31,32)/t22-,23?,25+,27-/m0/s1
• InChIKey: LPINWHUVZXSWIZ-BQWKKURPSA-N
• XLogP: 6.14
• 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	554.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 118412095) is 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

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

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

The InChIKey is LPINWHUVZXSWIZ-BQWKKURPSA-N. The full InChI is InChI=1S/C27H33Cl2NO5S/c1-4-22(13-14-36(34,35)5-2)30-25(18-9-11-20(28)12-10-18)23(19-7-6-8-21(29)15-19)16-27(3,26(30)33)17-24(31)32/h6-12,15,22-23,25H,4-5,13-14,16-17H2,1-3H3,(H,31,32)/t22-,23?,25+,27-/m0/s1.

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

2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 554.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 118412095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).