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

C32H33Cl2FN2O6S — CID 89490923

IUPAC2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33Cl2FN2O6S/c1-3-24(19-36(44(41,42)25-15-16-25)27-10-5-4-9-26(27)35)37-29(20-11-13-22(33)14-12-20)30(21-7-6-8-23(34)17-21)43-32(2,31(37)40)18-28(38)39/h4-14,17,24-25,29-30H,3,15-16,18-19H2,1-2H3,(H,38,39)/t24-,29+,30+,32-/m0/s1
InChIKeyWVPXEVOJSLOXDU-GTGVWTIDSA-N
MW663.60 g/mol
LogP6.78
Rot. Bonds11

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490923) has the molecular formula C32H33Cl2FN2O6S and a molecular weight of 663.60 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid
PubChem CID89490923
Molecular FormulaC32H33Cl2FN2O6S
Molecular Weight663.60 g/mol
Exact Mass662.14
IUPAC Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33Cl2FN2O6S/c1-3-24(19-36(44(41,42)25-15-16-25)27-10-5-4-9-26(27)35)37-29(20-11-13-22(33)14-12-20)30(21-7-6-8-23(34)17-21)43-32(2,31(37)40)18-28(38)39/h4-14,17,24-25,29-30H,3,15-16,18-19H2,1-2H3,(H,38,39)/t24-,29+,30+,32-/m0/s1
InChIKeyWVPXEVOJSLOXDU-GTGVWTIDSA-N
XLogP6.78
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.60
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90341781
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid
CID 89490617
N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90342235
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162161517
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90347807
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-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162565788
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490691
2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide
CID 123509254
ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
CID 123655906
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341765
tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 90341715

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid (CID 89490923) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@](C)(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is WVPXEVOJSLOXDU-GTGVWTIDSA-N. The full InChI is InChI=1S/C32H33Cl2FN2O6S/c1-3-24(19-36(44(41,42)25-15-16-25)27-10-5-4-9-26(27)35)37-29(20-11-13-22(33)14-12-20)30(21-7-6-8-23(34)17-21)43-32(2,31(37)40)18-28(38)39/h4-14,17,24-25,29-30H,3,15-16,18-19H2,1-2H3,(H,38,39)/t24-,29+,30+,32-/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 663.60 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).