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

C24H32ClN5O4 — CID 156873362

IUPAC2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2ccccc2Cl)[nH]1)C(C)(C)C
InChIInChI=1S/C24H32ClN5O4/c1-14(31)27-20(24(2,3)4)23(34)30-13-16(32)10-19(30)21-26-11-18(28-21)22(33)29(5)12-15-8-6-7-9-17(15)25/h6-9,11,16,19-20,32H,10,12-13H2,1-5H3,(H,26,28)(H,27,31)/t16-,19+,20-/m1/s1
InChIKeyOPHTZZOCAPNJIT-LSTHTHJFSA-N
MW490.00 g/mol
LogP2.52
Rot. Bonds6

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

2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide (PubChem CID 156873362) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
PubChem CID156873362
Molecular FormulaC24H32ClN5O4
Molecular Weight490.00 g/mol
Exact Mass489.21
IUPAC Name2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2ccccc2Cl)[nH]1)C(C)(C)C
InChIInChI=1S/C24H32ClN5O4/c1-14(31)27-20(24(2,3)4)23(34)30-13-16(32)10-19(30)21-26-11-18(28-21)22(33)29(5)12-15-8-6-7-9-17(15)25/h6-9,11,16,19-20,32H,10,12-13H2,1-5H3,(H,26,28)(H,27,31)/t16-,19+,20-/m1/s1
InChIKeyOPHTZZOCAPNJIT-LSTHTHJFSA-N
XLogP2.52
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
CID 156873519
[(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
(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)-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
N-[(2-chlorophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54869026
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-[1-[(2S,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166771180
N-[(2-chlorophenyl)methyl]-N-methyl-8-oxobicyclo[3.2.1]octane-3-carboxamide
CID 102560275
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of 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) is 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-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-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2ccccc2Cl)[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-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide?
The InChIKey is OPHTZZOCAPNJIT-LSTHTHJFSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c1-14(31)27-20(24(2,3)4)23(34)30-13-16(32)10-19(30)21-26-11-18(28-21)22(33)29(5)12-15-8-6-7-9-17(15)25/h6-9,11,16,19-20,32H,10,12-13H2,1-5H3,(H,26,28)(H,27,31)/t16-,19+,20-/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide?
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156873362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).