(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride

C18H33ClN6O2 — CID 154890948

IUPAC(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)CC(C)(C)C)nn2)CN1.Cl
InChIInChI=1S/C18H32N6O2.ClH/c1-12(2)20-17(26)15-7-14(9-19-15)24-11-13(21-22-24)10-23(6)16(25)8-18(3,4)5;/h11-12,14-15,19H,7-10H2,1-6H3,(H,20,26);1H/t14-,15+;/m1./s1
InChIKeyMWTAZYGEFLMIRP-LIOBNPLQSA-N
MW400.96 g/mol
LogP1.52
Rot. Bonds6

About (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154890948) has the molecular formula C18H33ClN6O2 and a molecular weight of 400.96 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154890948
Molecular FormulaC18H33ClN6O2
Molecular Weight400.96 g/mol
Exact Mass400.24
IUPAC Name(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)CC(C)(C)C)nn2)CN1.Cl
InChIInChI=1S/C18H32N6O2.ClH/c1-12(2)20-17(26)15-7-14(9-19-15)24-11-13(21-22-24)10-23(6)16(25)8-18(3,4)5;/h11-12,14-15,19H,7-10H2,1-6H3,(H,20,26);1H/t14-,15+;/m1./s1
InChIKeyMWTAZYGEFLMIRP-LIOBNPLQSA-N
XLogP1.52
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride (CID 154890948) is (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride is CC(C)NC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)CC(C)(C)C)nn2)CN1.Cl.
What is the InChIKey of (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MWTAZYGEFLMIRP-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H32N6O2.ClH/c1-12(2)20-17(26)15-7-14(9-19-15)24-11-13(21-22-24)10-23(6)16(25)8-18(3,4)5;/h11-12,14-15,19H,7-10H2,1-6H3,(H,20,26);1H/t14-,15+;/m1./s1.
What are the key properties of (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 400.96 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154890948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).