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

C22H31N5O4 — CID 175466702

IUPAC(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(CCOc2ccccc2)nn1)C(C)(C)C
InChIInChI=1S/C22H31N5O4/c1-22(2,3)19(21(30)26-14-16(28)12-18(26)20(29)23-4)27-13-15(24-25-27)10-11-31-17-8-6-5-7-9-17/h5-9,13,16,18-19,28H,10-12,14H2,1-4H3,(H,23,29)/t16?,18-,19?/m1/s1
InChIKeyLKTBUWWFVPMTRC-CUYAVPTFSA-N
MW429.52 g/mol
LogP1.19
Rot. Bonds7

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

(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466702) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175466702
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(CCOc2ccccc2)nn1)C(C)(C)C
InChIInChI=1S/C22H31N5O4/c1-22(2,3)19(21(30)26-14-16(28)12-18(26)20(29)23-4)27-13-15(24-25-27)10-11-31-17-8-6-5-7-9-17/h5-9,13,16,18-19,28H,10-12,14H2,1-4H3,(H,23,29)/t16?,18-,19?/m1/s1
InChIKeyLKTBUWWFVPMTRC-CUYAVPTFSA-N
XLogP1.19
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466083
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
(2R)-1-[2-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466252
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
4-hydroxy-1-[(2S)-2-[4-(indol-1-ylmethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466266
(2R)-1-[2-[4-[(2,5-dimethylpyrrol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466736
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[(4-methoxyanilino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151754
(2R)-4-hydroxy-1-[2-[4-[(2-methoxyphenyl)sulfanylmethyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175465878
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
(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)-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 (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466702) is (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(CCOc2ccccc2)nn1)C(C)(C)C.
What is the InChIKey of (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LKTBUWWFVPMTRC-CUYAVPTFSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)19(21(30)26-14-16(28)12-18(26)20(29)23-4)27-13-15(24-25-27)10-11-31-17-8-6-5-7-9-17/h5-9,13,16,18-19,28H,10-12,14H2,1-4H3,(H,23,29)/t16?,18-,19?/m1/s1.
What are the key properties of (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).