(2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C28H31FN4O4 — CID 142572378

IUPAC(2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@@](C)(c3ccc(-c4ccccc4F)cc3)ON2)C(C)C)on1
InChIInChI=1S/C28H31FN4O4/c1-16(2)25(24-13-17(3)31-36-24)27(35)33-15-20(34)14-23(33)26-30-28(4,37-32-26)19-11-9-18(10-12-19)21-7-5-6-8-22(21)29/h5-13,16,20,23,25,34H,14-15H2,1-4H3,(H,30,32)/t20-,23+,25+,28-/m1/s1
InChIKeyZEGHNJRFQPULIL-NUJAYGABSA-N
MW506.58 g/mol
LogP4.30
Rot. Bonds6

About (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 142572378) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID142572378
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name(2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@@](C)(c3ccc(-c4ccccc4F)cc3)ON2)C(C)C)on1
InChIInChI=1S/C28H31FN4O4/c1-16(2)25(24-13-17(3)31-36-24)27(35)33-15-20(34)14-23(33)26-30-28(4,37-32-26)19-11-9-18(10-12-19)21-7-5-6-8-22(21)29/h5-13,16,20,23,25,34H,14-15H2,1-4H3,(H,30,32)/t20-,23+,25+,28-/m1/s1
InChIKeyZEGHNJRFQPULIL-NUJAYGABSA-N
XLogP4.30
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Related Compounds

(4r)-N-(Biphenyl-4-Ylmethyl)-4-Hydroxy-1-[(3-Methylisoxazol-5-Yl)acetyl]-L-Prolinamide
CID 57519703
(2S,4R)-N-[(1S)-1-(4-fluorophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155539556
(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155565130
US11242344, Example 114.2
CID 142572422
US11242344, Example 114.1
CID 142572894
US11242344, Example 113.3
CID 142572784
2-[Benzyl-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]amino]-3-hydroxypropanamide
CID 44299879
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 177375055
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177375069
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 177375075
US11242344, Example 133.1
CID 142572680
US11242344, Example 133.3
CID 160552760

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 142572378) is (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@@](C)(c3ccc(-c4ccccc4F)cc3)ON2)C(C)C)on1.
What is the InChIKey of (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is ZEGHNJRFQPULIL-NUJAYGABSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-16(2)25(24-13-17(3)31-36-24)27(35)33-15-20(34)14-23(33)26-30-28(4,37-32-26)19-11-9-18(10-12-19)21-7-5-6-8-22(21)29/h5-13,16,20,23,25,34H,14-15H2,1-4H3,(H,30,32)/t20-,23+,25+,28-/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 506.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 142572378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).