2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C31H32Cl2N2O6S — CID 89478355

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2N2O6S/c1-2-24(19-34(25-9-4-3-5-10-25)42(39,40)26-15-16-26)35-29(20-11-13-22(32)14-12-20)30(21-7-6-8-23(33)17-21)41-27(31(35)38)18-28(36)37/h3-14,17,24,26-27,29-30H,2,15-16,18-19H2,1H3,(H,36,37)/t24-,27+,29+,30+/m0/s1
InChIKeyWHKURRVXYSXLCV-JYLYBSOGSA-N
MW631.58 g/mol
LogP6.26
Rot. Bonds11

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89478355) has the molecular formula C31H32Cl2N2O6S and a molecular weight of 631.58 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID89478355
Molecular FormulaC31H32Cl2N2O6S
Molecular Weight631.58 g/mol
Exact Mass630.14
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2N2O6S/c1-2-24(19-34(25-9-4-3-5-10-25)42(39,40)26-15-16-26)35-29(20-11-13-22(32)14-12-20)30(21-7-6-8-23(33)17-21)41-27(31(35)38)18-28(36)37/h3-14,17,24,26-27,29-30H,2,15-16,18-19H2,1H3,(H,36,37)/t24-,27+,29+,30+/m0/s1
InChIKeyWHKURRVXYSXLCV-JYLYBSOGSA-N
XLogP6.26
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2r,5r,6r)-4-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
CID 71544420
[(2r,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
CID 73386674
[(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid
CID 73386679
2-((2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-((S)-1-(N,N-dimethylsulfamoyl)butan-2-yl)-3-oxomorpholin-2-yl)acetic acid
CID 86730799
2-[(2R,5R,6R)-4-[(2S)-1-(benzenesulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89478729
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]acetic acid
CID 89480496
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490809
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490890
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342080
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 90342165
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342208
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90347747

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 89478355) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is WHKURRVXYSXLCV-JYLYBSOGSA-N. The full InChI is InChI=1S/C31H32Cl2N2O6S/c1-2-24(19-34(25-9-4-3-5-10-25)42(39,40)26-15-16-26)35-29(20-11-13-22(32)14-12-20)30(21-7-6-8-23(33)17-21)41-27(31(35)38)18-28(36)37/h3-14,17,24,26-27,29-30H,2,15-16,18-19H2,1H3,(H,36,37)/t24-,27+,29+,30+/m0/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 631.58 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89478355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).