(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide

C24H28N4O3S — CID 146358533

IUPAC(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)N2C=CC=CC2)cc1
InChIInChI=1S/C24H28N4O3S/c1-16-22(32-15-26-16)19-8-6-18(7-9-19)13-25-23(30)21-12-20(29)14-28(21)24(31)17(2)27-10-4-3-5-11-27/h3-10,15,17,20-21,29H,11-14H2,1-2H3,(H,25,30)/t17?,20-,21+/m1/s1
InChIKeyQIEKICCFOVFOJM-SJRAPUSDSA-N
MW452.58 g/mol
LogP2.47
Rot. Bonds6

About (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 146358533) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID146358533
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)N2C=CC=CC2)cc1
InChIInChI=1S/C24H28N4O3S/c1-16-22(32-15-26-16)19-8-6-18(7-9-19)13-25-23(30)21-12-20(29)14-28(21)24(31)17(2)27-10-4-3-5-11-27/h3-10,15,17,20-21,29H,11-14H2,1-2H3,(H,25,30)/t17?,20-,21+/m1/s1
InChIKeyQIEKICCFOVFOJM-SJRAPUSDSA-N
XLogP2.47
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
(2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529190
4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(3-oxomorpholin-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 123993967
(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582230
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
1-[2-cyclopropyl-2-(propan-2-ylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166564735
(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
(2R,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide (CID 146358533) is (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)N2C=CC=CC2)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QIEKICCFOVFOJM-SJRAPUSDSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16-22(32-15-26-16)19-8-6-18(7-9-19)13-25-23(30)21-12-20(29)14-28(21)24(31)17(2)27-10-4-3-5-11-27/h3-10,15,17,20-21,29H,11-14H2,1-2H3,(H,25,30)/t17?,20-,21+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146358533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).