N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C22H29BrN4O3 — CID 156873223

IUPACN-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(Cc2ccc(Br)cc2)[nH]1)C(C)(C)C
InChIInChI=1S/C22H29BrN4O3/c1-13(28)25-19(22(2,3)4)21(30)27-12-17(29)10-18(27)20-24-11-16(26-20)9-14-5-7-15(23)8-6-14/h5-8,11,17-19,29H,9-10,12H2,1-4H3,(H,24,26)(H,25,28)/t17-,18+,19-/m1/s1
InChIKeyYFDRYWBFEGJVTF-CEXWTWQISA-N
MW477.40 g/mol
LogP2.95
Rot. Bonds5

About N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 156873223) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID156873223
Molecular FormulaC22H29BrN4O3
Molecular Weight477.40 g/mol
Exact Mass476.14
IUPAC NameN-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(Cc2ccc(Br)cc2)[nH]1)C(C)(C)C
InChIInChI=1S/C22H29BrN4O3/c1-13(28)25-19(22(2,3)4)21(30)27-12-17(29)10-18(27)20-24-11-16(26-20)9-14-5-7-15(23)8-6-14/h5-8,11,17-19,29H,9-10,12H2,1-4H3,(H,24,26)(H,25,28)/t17-,18+,19-/m1/s1
InChIKeyYFDRYWBFEGJVTF-CEXWTWQISA-N
XLogP2.95
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide with MolForge

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Related Compounds

Hydroxylethylamine scaffold 56
CID 6539322
Methyl ((S)-1-((S)-2-(4-(4-broMophenyl)-1H-iMidazol-2-yl)pyrrolidin-1-yl)-3-Methyl-1-oxobutan-2-yl)carbaMate
CID 58257409
L-Val Imid HOEt isostere
CID 455879
(2R)-2-acetamido-N-[(1S,2S,4R)-1-benzyl-2-hydroxy-4-(5-isopropyl-1H-imidazol-2-yl)-5-phenyl-pentyl]-3-methyl-butanamide
CID 455880
2-Formylamino-N-[2-hydroxy-4-[4-(1-methylethyl)-1H-imidazol-2-yl]-5-phenyl-1-(phenylmethyl)pentyl]-3-methylbutanamide
CID 455881
US20230312542, Example 18
CID 156873406
US20230312542, Example 17
CID 156873422
US20230312542, Example 84
CID 156873435
US20230312542, Example 19
CID 156873454
US20230312542, Example 90
CID 156873327
US20230312542, Example 51
CID 156873353
methyl N-[(1S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 86573399

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 156873223) is N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(Cc2ccc(Br)cc2)[nH]1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is YFDRYWBFEGJVTF-CEXWTWQISA-N. The full InChI is InChI=1S/C22H29BrN4O3/c1-13(28)25-19(22(2,3)4)21(30)27-12-17(29)10-18(27)20-24-11-16(26-20)9-14-5-7-15(23)8-6-14/h5-8,11,17-19,29H,9-10,12H2,1-4H3,(H,24,26)(H,25,28)/t17-,18+,19-/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 477.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-2-[5-[(4-bromophenyl)methyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 156873223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).