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

C21H36N6O3 — CID 163386713

IUPAC(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](n1cc(CC2CCCCN2C)nn1)C(C)(C)C
InChIInChI=1S/C21H36N6O3/c1-21(2,3)18(20(30)26-13-16(28)11-17(26)19(29)22-4)27-12-14(23-24-27)10-15-8-6-7-9-25(15)5/h12,15-18,28H,6-11,13H2,1-5H3,(H,22,29)/t15?,16-,17+,18+/m0/s1
InChIKeyJYBHJXODYKQAFT-ASQKFFOYSA-N
MW420.56 g/mol
LogP0.60
Rot. Bonds5

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

(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 163386713) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID163386713
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Name(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](n1cc(CC2CCCCN2C)nn1)C(C)(C)C
InChIInChI=1S/C21H36N6O3/c1-21(2,3)18(20(30)26-13-16(28)11-17(26)19(29)22-4)27-12-14(23-24-27)10-15-8-6-7-9-25(15)5/h12,15-18,28H,6-11,13H2,1-5H3,(H,22,29)/t15?,16-,17+,18+/m0/s1
InChIKeyJYBHJXODYKQAFT-ASQKFFOYSA-N
XLogP0.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466289
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
(2R)-1-[2-[4-[(2,5-dimethylpyrrol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466736
1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465917
(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466325
(2R)-4-hydroxy-1-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466089
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[2-(1,2,4-triazol-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151601
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[(4-methoxyanilino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151754
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 163386713) is (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](n1cc(CC2CCCCN2C)nn1)C(C)(C)C.
What is the InChIKey of (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is JYBHJXODYKQAFT-ASQKFFOYSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-21(2,3)18(20(30)26-13-16(28)11-17(26)19(29)22-4)27-12-14(23-24-27)10-15-8-6-7-9-25(15)5/h12,15-18,28H,6-11,13H2,1-5H3,(H,22,29)/t15?,16-,17+,18+/m0/s1.
What are the key properties of (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163386713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).