4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H27N3O3S — CID 170171241

IUPAC4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C21H27N3O3S/c1-4-13(2)21(27)24-11-17(25)9-18(24)20(26)22-10-15-5-7-16(8-6-15)19-14(3)23-12-28-19/h5-8,12-13,17-18,25H,4,9-11H2,1-3H3,(H,22,26)
InChIKeyKHGPZXOIYMOBGV-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.74
Rot. Bonds6

About 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170171241) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170171241
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C21H27N3O3S/c1-4-13(2)21(27)24-11-17(25)9-18(24)20(26)22-10-15-5-7-16(8-6-15)19-14(3)23-12-28-19/h5-8,12-13,17-18,25H,4,9-11H2,1-3H3,(H,22,26)
InChIKeyKHGPZXOIYMOBGV-UHFFFAOYSA-N
XLogP2.74
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148569293
(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
(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
(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-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142386290
(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
(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
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
(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
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
(2S,4S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163299611
(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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170171241) is 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC(C)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1.
What is the InChIKey of 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KHGPZXOIYMOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-13(2)21(27)24-11-17(25)9-18(24)20(26)22-10-15-5-7-16(8-6-15)19-14(3)23-12-28-19/h5-8,12-13,17-18,25H,4,9-11H2,1-3H3,(H,22,26).
What are the key properties of 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170171241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).