2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid

C18H25FN4O5 — CID 156873519

IUPAC2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C18H25FN4O5/c1-17(2,3)12(22-16(28)18(19)4-5-18)14(25)23-8-9(24)6-11(23)13-20-7-10(21-13)15(26)27/h7,9,11-12,24H,4-6,8H2,1-3H3,(H,20,21)(H,22,28)(H,26,27)/t9-,11+,12-/m1/s1
InChIKeyZFOFSXZMRJRYHM-ADEWGFFLSA-N
MW396.42 g/mol
LogP0.78
Rot. Bonds5

About 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid

2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 156873519) has the molecular formula C18H25FN4O5 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
PubChem CID156873519
Molecular FormulaC18H25FN4O5
Molecular Weight396.42 g/mol
Exact Mass396.18
IUPAC Name2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C18H25FN4O5/c1-17(2,3)12(22-16(28)18(19)4-5-18)14(25)23-8-9(24)6-11(23)13-20-7-10(21-13)15(26)27/h7,9,11-12,24H,4-6,8H2,1-3H3,(H,20,21)(H,22,28)(H,26,27)/t9-,11+,12-/m1/s1
InChIKeyZFOFSXZMRJRYHM-ADEWGFFLSA-N
XLogP0.78
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 155011749
1-fluoro-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 174285688
[(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
1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175936026
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146522625
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
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
[(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
(2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154979631
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170329368

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid (CID 156873519) is 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid is CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid?
The InChIKey is ZFOFSXZMRJRYHM-ADEWGFFLSA-N. The full InChI is InChI=1S/C18H25FN4O5/c1-17(2,3)12(22-16(28)18(19)4-5-18)14(25)23-8-9(24)6-11(23)13-20-7-10(21-13)15(26)27/h7,9,11-12,24H,4-6,8H2,1-3H3,(H,20,21)(H,22,28)(H,26,27)/t9-,11+,12-/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid?
2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 156873519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).