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

C31H31Cl2FN2O6S — CID 90342185

IUPAC2-[(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
SMILESCC[C@@H](CNS(=O)(=O)C1(c2ccccc2F)CC1)N1C(=O)C(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2FN2O6S/c1-2-23(18-35-43(40,41)31(14-15-31)24-8-3-4-9-25(24)34)36-28(19-10-12-21(32)13-11-19)29(20-6-5-7-22(33)16-20)42-26(30(36)39)17-27(37)38/h3-13,16,23,26,28-29,35H,2,14-15,17-18H2,1H3,(H,37,38)/t23-,26?,28+,29+/m0/s1
InChIKeyXLIYIOJJXJYODC-QAPHTENXSA-N
MW649.57 g/mol
LogP6.00
Rot. Bonds11

About 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

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 (PubChem CID 90342185) has the molecular formula C31H31Cl2FN2O6S and a molecular weight of 649.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90342185
Molecular FormulaC31H31Cl2FN2O6S
Molecular Weight649.57 g/mol
Exact Mass648.13
IUPAC Name2-[(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
SMILESCC[C@@H](CNS(=O)(=O)C1(c2ccccc2F)CC1)N1C(=O)C(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2FN2O6S/c1-2-23(18-35-43(40,41)31(14-15-31)24-8-3-4-9-25(24)34)36-28(19-10-12-21(32)13-11-19)29(20-6-5-7-22(33)16-20)42-26(30(36)39)17-27(37)38/h3-13,16,23,26,28-29,35H,2,14-15,17-18H2,1H3,(H,37,38)/t23-,26?,28+,29+/m0/s1
InChIKeyXLIYIOJJXJYODC-QAPHTENXSA-N
XLogP6.00
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
(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-[(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
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
N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide
CID 90342083
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[[1-(2-fluorophenyl)cyclopropyl]sulfonylamino]ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 90342333
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-[(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-[(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-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 78105638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CNS(=O)(=O)C1(c2ccccc2F)CC1)N1C(=O)C(CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is XLIYIOJJXJYODC-QAPHTENXSA-N. The full InChI is InChI=1S/C31H31Cl2FN2O6S/c1-2-23(18-35-43(40,41)31(14-15-31)24-8-3-4-9-25(24)34)36-28(19-10-12-21(32)13-11-19)29(20-6-5-7-22(33)16-20)42-26(30(36)39)17-27(37)38/h3-13,16,23,26,28-29,35H,2,14-15,17-18H2,1H3,(H,37,38)/t23-,26?,28+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 649.57 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90342185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).