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

C32H31Cl2N3O6S — CID 122684507

IUPAC2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CNS(=O)(=O)C1(c2ccccc2C#N)CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H31Cl2N3O6S/c1-2-25(19-36-44(41,42)32(14-15-32)26-9-4-3-6-22(26)18-35)37-29(20-10-12-23(33)13-11-20)30(21-7-5-8-24(34)16-21)43-27(31(37)40)17-28(38)39/h3-13,16,25,27,29-30,36H,2,14-15,17,19H2,1H3,(H,38,39)/t25-,27+,29?,30+/m0/s1
InChIKeyDVFNHEGBZDOHEE-JBWSNIIJSA-N
MW656.59 g/mol
LogP5.74
Rot. Bonds11

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

2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 122684507) has the molecular formula C32H31Cl2N3O6S and a molecular weight of 656.59 g/mol. Its IUPAC name is 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID122684507
Molecular FormulaC32H31Cl2N3O6S
Molecular Weight656.59 g/mol
Exact Mass655.13
IUPAC Name2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC[C@@H](CNS(=O)(=O)C1(c2ccccc2C#N)CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C32H31Cl2N3O6S/c1-2-25(19-36-44(41,42)32(14-15-32)26-9-4-3-6-22(26)18-35)37-29(20-10-12-23(33)13-11-20)30(21-7-5-8-24(34)16-21)43-27(31(37)40)17-28(38)39/h3-13,16,25,27,29-30,36H,2,14-15,17,19H2,1H3,(H,38,39)/t25-,27+,29?,30+/m0/s1
InChIKeyDVFNHEGBZDOHEE-JBWSNIIJSA-N
XLogP5.74
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-fluorophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342185
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid
CID 90341950
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342416
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-pyridin-2-ylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid
CID 90342484
(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-fluorophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid
CID 90341505
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[[1-(2,5-difluorophenyl)cyclopropyl]sulfonylamino]ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 90341919
2-[(2R,5R,6R)-4-[(2S)-1-[(2S)-butan-2-yl]sulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490857
2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 78105638
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(cyclopropylmethylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490698
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-cyclobutylsulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 71544363
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490796
2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-[2-(dimethylamino)ethylsulfonyl]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 78105478

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 122684507) is 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CNS(=O)(=O)C1(c2ccccc2C#N)CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is DVFNHEGBZDOHEE-JBWSNIIJSA-N. The full InChI is InChI=1S/C32H31Cl2N3O6S/c1-2-25(19-36-44(41,42)32(14-15-32)26-9-4-3-6-22(26)18-35)37-29(20-10-12-23(33)13-11-20)30(21-7-5-8-24(34)16-21)43-27(31(37)40)17-28(38)39/h3-13,16,25,27,29-30,36H,2,14-15,17,19H2,1H3,(H,38,39)/t25-,27+,29?,30+/m0/s1.
What are the key properties of 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 656.59 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[[1-(2-cyanophenyl)cyclopropyl]sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 122684507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).