(2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C25H29FN4O4S — CID 146549619

IUPAC(2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C25H29FN4O4S/c1-14(2)25(26,21-9-15(3)29-34-21)24(33)30-12-19(31)10-20(30)23(32)27-11-17-5-7-18(8-6-17)22-16(4)28-13-35-22/h5-9,13-14,19-20,31H,10-12H2,1-4H3,(H,27,32)/t19-,20+,25?/m1/s1
InChIKeyMBOIMZYWVGAKEA-DRNDDYJUSA-N
MW500.60 g/mol
LogP3.51
Rot. Bonds7

About (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146549619) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146549619
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name(2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C25H29FN4O4S/c1-14(2)25(26,21-9-15(3)29-34-21)24(33)30-12-19(31)10-20(30)23(32)27-11-17-5-7-18(8-6-17)22-16(4)28-13-35-22/h5-9,13-14,19-20,31H,10-12H2,1-4H3,(H,27,32)/t19-,20+,25?/m1/s1
InChIKeyMBOIMZYWVGAKEA-DRNDDYJUSA-N
XLogP3.51
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10730870, Example 145
CID 122529123
(2S,4R)-4-Hydroxy-1-((R)-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)-N-((S)-3-(methylamino)-1-(4-(4-methylthiazol-5-yl)phenyl)-3-oxopropyl)pyrrolidine-2-carboxamide
CID 155521301
(2S,4R)-4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CID 71608571
US10730870, Example 143
CID 122528921
US10730870, Example 207
CID 122528970
US10730870, Example 141
CID 122528974
US10730870, Example 205
CID 122529213
US11242344, Example 129.3
CID 142572686
US11242344, Example 104.4
CID 163407777
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 142573002
(2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 146857447
N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide
CID 177375261

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146549619) is (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(C(F)(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MBOIMZYWVGAKEA-DRNDDYJUSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-14(2)25(26,21-9-15(3)29-34-21)24(33)30-12-19(31)10-20(30)23(32)27-11-17-5-7-18(8-6-17)22-16(4)28-13-35-22/h5-9,13-14,19-20,31H,10-12H2,1-4H3,(H,27,32)/t19-,20+,25?/m1/s1.
What are the key properties of (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-fluoro-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146549619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).