(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one

C29H31FN4O4 — CID 142572338

IUPAC(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@@](C)(c3ccc(-c4ccccc4F)cc3)C(=O)N2)C(C)C)on1
InChIInChI=1S/C29H31FN4O4/c1-16(2)25(24-13-17(3)33-38-24)27(36)34-15-20(35)14-23(34)26-31-28(37)29(4,32-26)19-11-9-18(10-12-19)21-7-5-6-8-22(21)30/h5-13,16,20,23,25,35H,14-15H2,1-4H3,(H,31,32,37)/t20-,23+,25-,29+/m1/s1
InChIKeyLKNFCHCUVYEVJX-GUSCMUATSA-N
MW518.59 g/mol
LogP3.93
Rot. Bonds6

About (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one

(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one (PubChem CID 142572338) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
PubChem CID142572338
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@@](C)(c3ccc(-c4ccccc4F)cc3)C(=O)N2)C(C)C)on1
InChIInChI=1S/C29H31FN4O4/c1-16(2)25(24-13-17(3)33-38-24)27(36)34-15-20(35)14-23(34)26-31-28(37)29(4,32-26)19-11-9-18(10-12-19)21-7-5-6-8-22(21)30/h5-13,16,20,23,25,35H,14-15H2,1-4H3,(H,31,32,37)/t20-,23+,25-,29+/m1/s1
InChIKeyLKNFCHCUVYEVJX-GUSCMUATSA-N
XLogP3.93
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(4R)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]-1-methylpyridin-2-one
CID 142572498
(4S)-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-(4-pyridin-3-ylphenyl)-1H-imidazol-5-one
CID 142572853
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-(4-pyridin-3-ylphenyl)-1H-imidazol-5-one
CID 142572787
(4S)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572484
1-[(2S,4R)-2-[(5R)-5-ethyl-5-[4-(2-fluorophenyl)phenyl]-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 166779149
1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 162131646
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 142572551
2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 166771200
1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572721
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(4,4,5,5-tetramethyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 163415183
(4R)-2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 159593323
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-(1-methylidene-1-oxo-2,5-dihydro-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2S)-1-[(2R,4R)-4-hydroxy-2-(1,1,5,5-tetramethyl-4H-pyrazol-1-ium-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 159587033

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one?
The IUPAC name of (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one (CID 142572338) is (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one.
What is the SMILES notation for (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one?
The canonical SMILES for (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@@](C)(c3ccc(-c4ccccc4F)cc3)C(=O)N2)C(C)C)on1.
What is the InChIKey of (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one?
The InChIKey is LKNFCHCUVYEVJX-GUSCMUATSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-16(2)25(24-13-17(3)33-38-24)27(36)34-15-20(35)14-23(34)26-31-28(37)29(4,32-26)19-11-9-18(10-12-19)21-7-5-6-8-22(21)30/h5-13,16,20,23,25,35H,14-15H2,1-4H3,(H,31,32,37)/t20-,23+,25-,29+/m1/s1.
What are the key properties of (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one?
(4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one has a molecular weight of 518.59 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(2-fluorophenyl)phenyl]-2-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-1H-imidazol-5-one is sourced from PubChem (CID 142572338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).