2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C33H33Cl2N3O5S — CID 129153718

IUPAC2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2C#N)S(C)(=O)=O)C2CC2)C1=O
InChIInChI=1S/C33H33Cl2N3O5S/c1-33(18-30(39)40)17-27(23-7-5-8-26(35)16-23)31(22-12-14-25(34)15-13-22)38(32(33)41)29(21-10-11-21)20-37(44(2,42)43)28-9-4-3-6-24(28)19-36/h3-9,12-16,21,27,29,31H,10-11,17-18,20H2,1-2H3,(H,39,40)/t27?,29-,31?,33-/m1/s1
InChIKeyZKNQROUFPVLUDZ-LTLWIDSUSA-N
MW654.62 g/mol
LogP6.65
Rot. Bonds10

About 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 129153718) has the molecular formula C33H33Cl2N3O5S and a molecular weight of 654.62 g/mol. Its IUPAC name is 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID129153718
Molecular FormulaC33H33Cl2N3O5S
Molecular Weight654.62 g/mol
Exact Mass653.15
IUPAC Name2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2C#N)S(C)(=O)=O)C2CC2)C1=O
InChIInChI=1S/C33H33Cl2N3O5S/c1-33(18-30(39)40)17-27(23-7-5-8-26(35)16-23)31(22-12-14-25(34)15-13-22)38(32(33)41)29(21-10-11-21)20-37(44(2,42)43)28-9-4-3-6-24(28)19-36/h3-9,12-16,21,27,29,31H,10-11,17-18,20H2,1-2H3,(H,39,40)/t27?,29-,31?,33-/m1/s1
InChIKeyZKNQROUFPVLUDZ-LTLWIDSUSA-N
XLogP6.65
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid with MolForge

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Related Compounds

N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide
CID 67999473
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(2-isocyano-N-methylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 123515049
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 129153890
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999119
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 121337963
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 129153711
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998751
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-cyclopropylsulfonylethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 175119977
2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999820
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999048
N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-phenylmethanesulfonamide
CID 76834760
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-cyclobutylsulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 169323211

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 129153718) is 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2C#N)S(C)(=O)=O)C2CC2)C1=O.
What is the InChIKey of 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is ZKNQROUFPVLUDZ-LTLWIDSUSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5S/c1-33(18-30(39)40)17-27(23-7-5-8-26(35)16-23)31(22-12-14-25(34)15-13-22)38(32(33)41)29(21-10-11-21)20-37(44(2,42)43)28-9-4-3-6-24(28)19-36/h3-9,12-16,21,27,29,31H,10-11,17-18,20H2,1-2H3,(H,39,40)/t27?,29-,31?,33-/m1/s1.
What are the key properties of 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 654.62 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 129153718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).