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

C31H41Cl2N3O5S — CID 166930340

IUPAC2-[(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
SMILESCC(C)C(CS(=O)(=NC(=O)N(C)C)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H41Cl2N3O5S/c1-19(2)26(18-42(41,20(3)4)34-30(40)35(6)7)36-28(21-11-13-23(32)14-12-21)25(22-9-8-10-24(33)15-22)16-31(5,29(36)39)17-27(37)38/h8-15,19-20,25-26,28H,16-18H2,1-7H3,(H,37,38)/t25-,26?,28-,31-,42?/m1/s1
InChIKeyCUMQFYBNQOXJRO-WUKFBGASSA-N
MW638.66 g/mol
LogP7.11
Rot. Bonds9

About 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

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 (PubChem CID 166930340) has the molecular formula C31H41Cl2N3O5S and a molecular weight of 638.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166930340
Molecular FormulaC31H41Cl2N3O5S
Molecular Weight638.66 g/mol
Exact Mass637.21
IUPAC Name2-[(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
SMILESCC(C)C(CS(=O)(=NC(=O)N(C)C)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H41Cl2N3O5S/c1-19(2)26(18-42(41,20(3)4)34-30(40)35(6)7)36-28(21-11-13-23(32)14-12-21)25(22-9-8-10-24(33)15-22)16-31(5,29(36)39)17-27(37)38/h8-15,19-20,25-26,28H,16-18H2,1-7H3,(H,37,38)/t25-,26?,28-,31-,42?/m1/s1
InChIKeyCUMQFYBNQOXJRO-WUKFBGASSA-N
XLogP7.11
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 57.11
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-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573546
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-[(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
4-[[2-[(3R,5R,6S)-1-[1-(N-carbamoyl-S-propan-2-ylsulfonimidoyl)-3-methylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-3-methoxybenzoic acid
CID 166930382
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
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-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 123991011
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
4-[3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-[S-propan-2-yl-N-(pyrrolidine-1-carbonyl)sulfonimidoyl]butan-2-yl]-2-oxopiperidin-3-yl]-2-oxopropyl]-2-methoxybenzoic acid
CID 163754847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(CS(=O)(=NC(=O)N(C)C)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-[1-[N-(dimethylcarbamoyl)-S-propan-2-ylsulfonimidoyl]-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is CUMQFYBNQOXJRO-WUKFBGASSA-N. The full InChI is InChI=1S/C31H41Cl2N3O5S/c1-19(2)26(18-42(41,20(3)4)34-30(40)35(6)7)36-28(21-11-13-23(32)14-12-21)25(22-9-8-10-24(33)15-22)16-31(5,29(36)39)17-27(37)38/h8-15,19-20,25-26,28H,16-18H2,1-7H3,(H,37,38)/t25-,26?,28-,31-,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.66 g/mol, XLogP of 7.11, 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-[1-[N-(dimethylcarbamoyl)-S-propan-2-ylsulfonimidoyl]-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 166930340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).