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

C26H30FN3O4S — CID 163700209

IUPAC(2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2sccc2C)ccc1CNC(=O)[C@@H]1[C@@H](F)[C@@H](O)CN1C(=O)[C@@H](c1ccno1)C(C)C
InChIInChI=1S/C26H30FN3O4S/c1-14(2)21(20-7-9-29-34-20)26(33)30-13-19(31)22(27)23(30)25(32)28-12-18-6-5-17(11-16(18)4)24-15(3)8-10-35-24/h5-11,14,19,21-23,31H,12-13H2,1-4H3,(H,28,32)/t19-,21+,22-,23-/m0/s1
InChIKeyLJIBHJXTLQTKLJ-MALNDZBISA-N
MW499.61 g/mol
LogP3.99
Rot. Bonds7

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

(2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163700209) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID163700209
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC Name(2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2sccc2C)ccc1CNC(=O)[C@@H]1[C@@H](F)[C@@H](O)CN1C(=O)[C@@H](c1ccno1)C(C)C
InChIInChI=1S/C26H30FN3O4S/c1-14(2)21(20-7-9-29-34-20)26(33)30-13-19(31)22(27)23(30)25(32)28-12-18-6-5-17(11-16(18)4)24-15(3)8-10-35-24/h5-11,14,19,21-23,31H,12-13H2,1-4H3,(H,28,32)/t19-,21+,22-,23-/m0/s1
InChIKeyLJIBHJXTLQTKLJ-MALNDZBISA-N
XLogP3.99
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 163528798
[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride
CID 135357661
(2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163883608
(4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 163946013
(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 170335178
(2R,3S,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415202
(3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163604591
(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167097711
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[2-methylsulfanyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 174258662
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171590212
ethane;4-hydroxy-1-[3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156885473
(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-pyrazol-1-ylbutanoyl]pyrrolidine-2-carboxamide
CID 166904805

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 163700209) is (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(-c2sccc2C)ccc1CNC(=O)[C@@H]1[C@@H](F)[C@@H](O)CN1C(=O)[C@@H](c1ccno1)C(C)C.
What is the InChIKey of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LJIBHJXTLQTKLJ-MALNDZBISA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-14(2)21(20-7-9-29-34-20)26(33)30-13-19(31)22(27)23(30)25(32)28-12-18-6-5-17(11-16(18)4)24-15(3)8-10-35-24/h5-11,14,19,21-23,31H,12-13H2,1-4H3,(H,28,32)/t19-,21+,22-,23-/m0/s1.
What are the key properties of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163700209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).