(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C20H30N6O4 — CID 170191470

IUPAC(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C1CCN(C(C)=O)CC1)n1cc(C2CC2)nn1
InChIInChI=1S/C20H30N6O4/c1-12(27)24-7-5-14(6-8-24)18(26-11-16(22-23-26)13-3-4-13)20(30)25-10-15(28)9-17(25)19(29)21-2/h11,13-15,17-18,28H,3-10H2,1-2H3,(H,21,29)/t15-,17+,18?/m1/s1
InChIKeyMLVNDJLRMRQAHY-OEQNEYKNSA-N
MW418.50 g/mol
LogP-0.34
Rot. Bonds5

About (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 170191470) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID170191470
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Name(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C1CCN(C(C)=O)CC1)n1cc(C2CC2)nn1
InChIInChI=1S/C20H30N6O4/c1-12(27)24-7-5-14(6-8-24)18(26-11-16(22-23-26)13-3-4-13)20(30)25-10-15(28)9-17(25)19(29)21-2/h11,13-15,17-18,28H,3-10H2,1-2H3,(H,21,29)/t15-,17+,18?/m1/s1
InChIKeyMLVNDJLRMRQAHY-OEQNEYKNSA-N
XLogP-0.34
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[2-cyclohexyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 170191460
1-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898
(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151199
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151115
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425257
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-hydroxy-3-(triazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 175941673
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 175466060
[(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium
CID 163386804

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 170191470) is (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C1CCN(C(C)=O)CC1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is MLVNDJLRMRQAHY-OEQNEYKNSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-12(27)24-7-5-14(6-8-24)18(26-11-16(22-23-26)13-3-4-13)20(30)25-10-15(28)9-17(25)19(29)21-2/h11,13-15,17-18,28H,3-10H2,1-2H3,(H,21,29)/t15-,17+,18?/m1/s1.
What are the key properties of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).