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

C27H33Cl2NO5S — CID 58573546

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCS(=O)(=O)C[C@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2NO5S/c1-5-36(34,35)16-23(17(2)3)30-25(18-9-11-20(28)12-10-18)22(19-7-6-8-21(29)13-19)14-27(4,26(30)33)15-24(31)32/h6-13,17,22-23,25H,5,14-16H2,1-4H3,(H,31,32)/t22-,23-,25-,27-/m1/s1
InChIKeyROGCGSYDZIDUMH-JTOATPROSA-N
MW554.54 g/mol
LogP5.99
Rot. Bonds9

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573546) 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-[(2S)-1-ethylsulfonyl-3-methylbutan-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-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID58573546
Molecular FormulaC27H33Cl2NO5S
Molecular Weight554.54 g/mol
Exact Mass553.15
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCS(=O)(=O)C[C@H](C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2NO5S/c1-5-36(34,35)16-23(17(2)3)30-25(18-9-11-20(28)12-10-18)22(19-7-6-8-21(29)13-19)14-27(4,26(30)33)15-24(31)32/h6-13,17,22-23,25H,5,14-16H2,1-4H3,(H,31,32)/t22-,23-,25-,27-/m1/s1
InChIKeyROGCGSYDZIDUMH-JTOATPROSA-N
XLogP5.99
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(2S,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 159963819
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid
CID 67999996
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[N-(dimethylcarbamoyl)-S-propan-2-ylsulfonimidoyl]-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 166930340
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
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S,4R)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid;2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S,4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 158028780
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412000
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-(propan-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid
CID 70644704
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-2,5-dimethyl-6-[(2,2,2-trifluoroacetyl)sulfamoyl]hexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 166680013
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412004
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-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-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 58573546) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-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-ethylsulfonyl-3-methylbutan-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-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCS(=O)(=O)C[C@H](C(C)C)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-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is ROGCGSYDZIDUMH-JTOATPROSA-N. The full InChI is InChI=1S/C27H33Cl2NO5S/c1-5-36(34,35)16-23(17(2)3)30-25(18-9-11-20(28)12-10-18)22(19-7-6-8-21(29)13-19)14-27(4,26(30)33)15-24(31)32/h6-13,17,22-23,25H,5,14-16H2,1-4H3,(H,31,32)/t22-,23-,25-,27-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 554.54 g/mol, XLogP of 5.99, 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-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).