(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C20H24N6O3 — CID 138612039

IUPAC(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CCN2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cn[nH]n3)cc2)on1
InChIInChI=1S/C20H24N6O3/c1-13-8-17(29-24-13)6-7-26-12-16(27)9-19(26)20(28)21-10-14-2-4-15(5-3-14)18-11-22-25-23-18/h2-5,8,11,16,19,27H,6-7,9-10,12H2,1H3,(H,21,28)(H,22,23,25)/t16-,19+/m1/s1
InChIKeyCQSKLOYPCWMZHT-APWZRJJASA-N
MW396.45 g/mol
LogP1.06
Rot. Bonds7

About (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138612039) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID138612039
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CCN2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cn[nH]n3)cc2)on1
InChIInChI=1S/C20H24N6O3/c1-13-8-17(29-24-13)6-7-26-12-16(27)9-19(26)20(28)21-10-14-2-4-15(5-3-14)18-11-22-25-23-18/h2-5,8,11,16,19,27H,6-7,9-10,12H2,1H3,(H,21,28)(H,22,23,25)/t16-,19+/m1/s1
InChIKeyCQSKLOYPCWMZHT-APWZRJJASA-N
XLogP1.06
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 146358566
4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 78131701
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 76531936
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 71608567
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 71608671
(4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135179472
(2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 146358607
(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529065
4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 123902073
1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 158089877
ethane;4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145262141
(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134579464

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138612039) is (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(CCN2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cn[nH]n3)cc2)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CQSKLOYPCWMZHT-APWZRJJASA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-8-17(29-24-13)6-7-26-12-16(27)9-19(26)20(28)21-10-14-2-4-15(5-3-14)18-11-22-25-23-18/h2-5,8,11,16,19,27H,6-7,9-10,12H2,1H3,(H,21,28)(H,22,23,25)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138612039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).