2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide

C23H32N6O4 — CID 156873392

IUPAC2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2cccnc2)[nH]1)C(C)(C)C
InChIInChI=1S/C23H32N6O4/c1-14(30)26-19(23(2,3)4)22(33)29-13-16(31)9-18(29)20-25-11-17(27-20)21(32)28(5)12-15-7-6-8-24-10-15/h6-8,10-11,16,18-19,31H,9,12-13H2,1-5H3,(H,25,27)(H,26,30)/t16-,18+,19-/m1/s1
InChIKeyOMAMEWAIYLUERW-NZSAHSFTSA-N
MW456.55 g/mol
LogP1.26
Rot. Bonds6

About 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide

2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide (PubChem CID 156873392) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide
PubChem CID156873392
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2cccnc2)[nH]1)C(C)(C)C
InChIInChI=1S/C23H32N6O4/c1-14(30)26-19(23(2,3)4)22(33)29-13-16(31)9-18(29)20-25-11-17(27-20)21(32)28(5)12-15-7-6-8-24-10-15/h6-8,10-11,16,18-19,31H,9,12-13H2,1-5H3,(H,25,27)(H,26,30)/t16-,18+,19-/m1/s1
InChIKeyOMAMEWAIYLUERW-NZSAHSFTSA-N
XLogP1.26
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
CID 156873362
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
CID 156873355
[(2S)-1-[(2S,4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146502278
2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
CID 156873519
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146502337
(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
CID 167366045
tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146502055
N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide
CID 156873512
(2R)-5-amino-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830585
2-acetamido-3-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 64582503
N-ethyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(methylcarbamoyl)phenyl]methyl]-1H-imidazole-5-carboxamide
CID 156873241

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide (CID 156873392) is 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2cccnc2)[nH]1)C(C)(C)C.
What is the InChIKey of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide?
The InChIKey is OMAMEWAIYLUERW-NZSAHSFTSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-14(30)26-19(23(2,3)4)22(33)29-13-16(31)9-18(29)20-25-11-17(27-20)21(32)28(5)12-15-7-6-8-24-10-15/h6-8,10-11,16,18-19,31H,9,12-13H2,1-5H3,(H,25,27)(H,26,30)/t16-,18+,19-/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide?
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156873392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).