(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

C25H31N5O3S — CID 166904805

IUPAC(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
SMILESCc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cccn1
InChIInChI=1S/C25H31N5O3S/c1-15(2)22(30-9-5-8-28-30)25(33)29-13-20(31)11-21(29)24(32)26-12-19-7-6-18(10-16(19)3)23-17(4)27-14-34-23/h5-10,14-15,20-22,31H,11-13H2,1-4H3,(H,26,32)/t20-,21+,22+/m1/s1
InChIKeyOQIDUHOCFPOETF-FSSWDIPSSA-N
MW481.62 g/mol
LogP3.10
Rot. Bonds7

About (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

(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 (PubChem CID 166904805) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166904805
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name(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
SMILESCc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cccn1
InChIInChI=1S/C25H31N5O3S/c1-15(2)22(30-9-5-8-28-30)25(33)29-13-20(31)11-21(29)24(32)26-12-19-7-6-18(10-16(19)3)23-17(4)27-14-34-23/h5-10,14-15,20-22,31H,11-13H2,1-4H3,(H,26,32)/t20-,21+,22+/m1/s1
InChIKeyOQIDUHOCFPOETF-FSSWDIPSSA-N
XLogP3.10
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166004704
(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 170335178
(4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155074546
1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156836834
(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529189
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
CID 142464681
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146522628
(2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170347792
(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167686167
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176767544
1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156837020
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
CID 164535714

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cccn1.
What is the InChIKey of (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?
The InChIKey is OQIDUHOCFPOETF-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-15(2)22(30-9-5-8-28-30)25(33)29-13-20(31)11-21(29)24(32)26-12-19-7-6-18(10-16(19)3)23-17(4)27-14-34-23/h5-10,14-15,20-22,31H,11-13H2,1-4H3,(H,26,32)/t20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166904805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).