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

C28H34Cl2N2O5S — CID 67999779

IUPAC2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O5S/c1-4-22(17-31-38(36,37)28(3)12-13-28)32-25(18-8-10-20(29)11-9-18)23(19-6-5-7-21(30)14-19)15-27(2,26(32)35)16-24(33)34/h5-11,14,22-23,25,31H,4,12-13,15-17H2,1-3H3,(H,33,34)/t22-,23+,25+,27-/m0/s1
InChIKeyIEOSUBZRNGDXMD-UUNMANHLSA-N
MW581.56 g/mol
LogP5.78
Rot. Bonds10

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999779) has the molecular formula C28H34Cl2N2O5S and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID67999779
Molecular FormulaC28H34Cl2N2O5S
Molecular Weight581.56 g/mol
Exact Mass580.16
IUPAC Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
SMILESCC[C@@H](CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O5S/c1-4-22(17-31-38(36,37)28(3)12-13-28)32-25(18-8-10-20(29)11-9-18)23(19-6-5-7-21(30)14-19)15-27(2,26(32)35)16-24(33)34/h5-11,14,22-23,25,31H,4,12-13,15-17H2,1-3H3,(H,33,34)/t22-,23+,25+,27-/m0/s1
InChIKeyIEOSUBZRNGDXMD-UUNMANHLSA-N
XLogP5.78
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999801
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]-N-hydroxyacetamide
CID 88546752
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573255
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
(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid
CID 67999175
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,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
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-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(cyclopropylsulfonyloxymethylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174684609
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(oxetan-3-ylmethylsulfamoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67998815
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
CID 77394540

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 67999779) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is IEOSUBZRNGDXMD-UUNMANHLSA-N. The full InChI is InChI=1S/C28H34Cl2N2O5S/c1-4-22(17-31-38(36,37)28(3)12-13-28)32-25(18-8-10-20(29)11-9-18)23(19-6-5-7-21(30)14-19)15-27(2,26(32)35)16-24(33)34/h5-11,14,22-23,25,31H,4,12-13,15-17H2,1-3H3,(H,33,34)/t22-,23+,25+,27-/m0/s1.
What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 581.56 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).