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

C26H31Cl2NO5S — CID 58573149

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO5S/c1-4-21(16-35(33,34)5-2)29-24(17-9-11-19(27)12-10-17)22(18-7-6-8-20(28)13-18)14-26(3,25(29)32)15-23(30)31/h6-13,21-22,24H,4-5,14-16H2,1-3H3,(H,30,31)/t21-,22+,24+,26+/m0/s1
InChIKeyWOEXCIRNQPQVLZ-SODSZRCFSA-N
MW540.51 g/mol
LogP5.74
Rot. Bonds9

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573149) has the molecular formula C26H31Cl2NO5S and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID58573149
Molecular FormulaC26H31Cl2NO5S
Molecular Weight540.51 g/mol
Exact Mass539.13
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO5S/c1-4-21(16-35(33,34)5-2)29-24(17-9-11-19(27)12-10-17)22(18-7-6-8-20(28)13-18)14-26(3,25(29)32)15-23(30)31/h6-13,21-22,24H,4-5,14-16H2,1-3H3,(H,30,31)/t21-,22+,24+,26+/m0/s1
InChIKeyWOEXCIRNQPQVLZ-SODSZRCFSA-N
XLogP5.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573149) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-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-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CS(=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-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is WOEXCIRNQPQVLZ-SODSZRCFSA-N. The full InChI is InChI=1S/C26H31Cl2NO5S/c1-4-21(16-35(33,34)5-2)29-24(17-9-11-19(27)12-10-17)22(18-7-6-8-20(28)13-18)14-26(3,25(29)32)15-23(30)31/h6-13,21-22,24H,4-5,14-16H2,1-3H3,(H,30,31)/t21-,22+,24+,26+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 540.51 g/mol, XLogP of 5.74, 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-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).