4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

C21H35N5O4 — CID 175466828

IUPAC4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(CC2(O)CCCCC2)nn1)C(C)(C)C
InChIInChI=1S/C21H35N5O4/c1-20(2,3)17(19(29)25-13-15(27)10-16(25)18(28)22-4)26-12-14(23-24-26)11-21(30)8-6-5-7-9-21/h12,15-17,27,30H,5-11,13H2,1-4H3,(H,22,28)/t15?,16?,17-/m1/s1
InChIKeyLOKCDURRGVRISF-OFLPRAFFSA-N
MW421.54 g/mol
LogP0.81
Rot. Bonds5

About 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466828) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID175466828
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Name4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(CC2(O)CCCCC2)nn1)C(C)(C)C
InChIInChI=1S/C21H35N5O4/c1-20(2,3)17(19(29)25-13-15(27)10-16(25)18(28)22-4)26-12-14(23-24-26)11-21(30)8-6-5-7-9-21/h12,15-17,27,30H,5-11,13H2,1-4H3,(H,22,28)/t15?,16?,17-/m1/s1
InChIKeyLOKCDURRGVRISF-OFLPRAFFSA-N
XLogP0.81
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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,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
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
4-hydroxy-1-[(2S)-2-[4-(4-hydroxyoxan-4-yl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466563
(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
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
(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-(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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (CID 175466828) is 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(CC2(O)CCCCC2)nn1)C(C)(C)C.
What is the InChIKey of 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LOKCDURRGVRISF-OFLPRAFFSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-20(2,3)17(19(29)25-13-15(27)10-16(25)18(28)22-4)26-12-14(23-24-26)11-21(30)8-6-5-7-9-21/h12,15-17,27,30H,5-11,13H2,1-4H3,(H,22,28)/t15?,16?,17-/m1/s1.
What are the key properties of 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).