(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one

C19H25N5O3 — CID 170191394

IUPAC(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccn2)nn1
InChIInChI=1S/C19H25N5O3/c1-4-17(26)16-9-13(25)10-23(16)19(27)18(12(2)3)24-11-15(21-22-24)14-7-5-6-8-20-14/h5-8,11-13,16,18,25H,4,9-10H2,1-3H3/t13-,16+,18+/m1/s1
InChIKeyXETUQXXPWXBLQW-SKDZVZGDSA-N
MW371.44 g/mol
LogP1.48
Rot. Bonds6

About (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one

(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one (PubChem CID 170191394) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
PubChem CID170191394
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccn2)nn1
InChIInChI=1S/C19H25N5O3/c1-4-17(26)16-9-13(25)10-23(16)19(27)18(12(2)3)24-11-15(21-22-24)14-7-5-6-8-20-14/h5-8,11-13,16,18,25H,4,9-10H2,1-3H3/t13-,16+,18+/m1/s1
InChIKeyXETUQXXPWXBLQW-SKDZVZGDSA-N
XLogP1.48
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-[4-(1,3-thiazol-5-yl)triazol-1-yl]butan-1-one
CID 170191391
(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 170191378
(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide
CID 169006132
1-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466049
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 164607744
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300554
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425283
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 174309411
(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465935
methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate
CID 170350225
(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170954847

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one (CID 170191394) is (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one is CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccn2)nn1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
The InChIKey is XETUQXXPWXBLQW-SKDZVZGDSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-17(26)16-9-13(25)10-23(16)19(27)18(12(2)3)24-11-15(21-22-24)14-7-5-6-8-20-14/h5-8,11-13,16,18,25H,4,9-10H2,1-3H3/t13-,16+,18+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one has a molecular weight of 371.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one is sourced from PubChem (CID 170191394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).