(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide

C15H22N8O3 — CID 169006132

IUPAC(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C(C)C)n1cc(-n2nccn2)nn1
InChIInChI=1S/C15H22N8O3/c1-9(2)13(22-8-12(19-20-22)23-17-4-5-18-23)15(26)21-7-10(24)6-11(21)14(25)16-3/h4-5,8-11,13,24H,6-7H2,1-3H3,(H,16,25)/t10-,11+,13?/m1/s1
InChIKeyCXAFIYOERTVALL-ILWADHIDSA-N
MW362.39 g/mol
LogP-1.24
Rot. Bonds5

About (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 169006132) has the molecular formula C15H22N8O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide
PubChem CID169006132
Molecular FormulaC15H22N8O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C(C)C)n1cc(-n2nccn2)nn1
InChIInChI=1S/C15H22N8O3/c1-9(2)13(22-8-12(19-20-22)23-17-4-5-18-23)15(26)21-7-10(24)6-11(21)14(25)16-3/h4-5,8-11,13,24H,6-7H2,1-3H3,(H,16,25)/t10-,11+,13?/m1/s1
InChIKeyCXAFIYOERTVALL-ILWADHIDSA-N
XLogP-1.24
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884
1-[(2S)-3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466326
(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466327
4-hydroxy-1-[2-(4-methoxybenzotriazol-1-yl)-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163303095
(2S,4R)-4-hydroxy-1-[2-(4-methoxybenzotriazol-1-yl)-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163302844
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
4-hydroxy-1-[(2S)-2-[4-(4-hydroxyoxan-4-yl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466563
(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 170191378
(2S,4R)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177281875
(2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151599
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151813

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide (CID 169006132) is (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C(C)C)n1cc(-n2nccn2)nn1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is CXAFIYOERTVALL-ILWADHIDSA-N. The full InChI is InChI=1S/C15H22N8O3/c1-9(2)13(22-8-12(19-20-22)23-17-4-5-18-23)15(26)21-7-10(24)6-11(21)14(25)16-3/h4-5,8-11,13,24H,6-7H2,1-3H3,(H,16,25)/t10-,11+,13?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 362.39 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169006132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).