(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

C17H23N5O3S — CID 170191391

IUPAC(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
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2cncs2)nn1
InChIInChI=1S/C17H23N5O3S/c1-4-14(24)13-5-11(23)7-21(13)17(25)16(10(2)3)22-8-12(19-20-22)15-6-18-9-26-15/h6,8-11,13,16,23H,4-5,7H2,1-3H3/t11-,13+,16+/m1/s1
InChIKeyOWRCLRZVXRLZKU-FFSVYQOJSA-N
MW377.47 g/mol
LogP1.54
Rot. Bonds6

About (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

(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 (PubChem CID 170191391) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170191391
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(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
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2cncs2)nn1
InChIInChI=1S/C17H23N5O3S/c1-4-14(24)13-5-11(23)7-21(13)17(25)16(10(2)3)22-8-12(19-20-22)15-6-18-9-26-15/h6,8-11,13,16,23H,4-5,7H2,1-3H3/t11-,13+,16+/m1/s1
InChIKeyOWRCLRZVXRLZKU-FFSVYQOJSA-N
XLogP1.54
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
CID 170191394
(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 170191378
1-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158052429
1-[(2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(4-thiophen-2-yltriazol-1-yl)butan-1-one
CID 170350552
(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide
CID 169006132
(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466660
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309415
(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-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 174309414
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2cncs2)nn1.
What is the InChIKey of (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?
The InChIKey is OWRCLRZVXRLZKU-FFSVYQOJSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-14(24)13-5-11(23)7-21(13)17(25)16(10(2)3)22-8-12(19-20-22)15-6-18-9-26-15/h6,8-11,13,16,23H,4-5,7H2,1-3H3/t11-,13+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.47 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-thiazol-5-yl)triazol-1-yl]butan-1-one is sourced from PubChem (CID 170191391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).