(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid

C26H36BrN5O3Si — CID 66848658

IUPAC(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ncc(-c3cnc4cc(Br)ccc4n3)n2COCC[Si](C)(C)C)CCCN1C(=O)O
InChIInChI=1S/C26H36BrN5O3Si/c1-25(2,3)26(10-7-11-32(26)24(33)34)23-29-16-22(31(23)17-35-12-13-36(4,5)6)21-15-28-20-14-18(27)8-9-19(20)30-21/h8-9,14-16H,7,10-13,17H2,1-6H3,(H,33,34)/t26-/m1/s1
InChIKeyYACREVJXAMHSOL-AREMUKBSSA-N
MW574.60 g/mol
LogP6.58
Rot. Bonds7

About (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid

(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 66848658) has the molecular formula C26H36BrN5O3Si and a molecular weight of 574.60 g/mol. Its IUPAC name is (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID66848658
Molecular FormulaC26H36BrN5O3Si
Molecular Weight574.60 g/mol
Exact Mass573.18
IUPAC Name(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ncc(-c3cnc4cc(Br)ccc4n3)n2COCC[Si](C)(C)C)CCCN1C(=O)O
InChIInChI=1S/C26H36BrN5O3Si/c1-25(2,3)26(10-7-11-32(26)24(33)34)23-29-16-22(31(23)17-35-12-13-36(4,5)6)21-15-28-20-14-18(27)8-9-19(20)30-21/h8-9,14-16H,7,10-13,17H2,1-6H3,(H,33,34)/t26-/m1/s1
InChIKeyYACREVJXAMHSOL-AREMUKBSSA-N
XLogP6.58
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3R,5S)-5-[5-(6-bromoquinoxalin-2-yl)-1H-imidazol-2-yl]-2-fluoro-3-methylpyrrolidine-1-carboxylate
CID 89552500
tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462110
[6-Bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid
CID 66820473
(2S)-2-[5-[4-(6-bromoquinoxalin-2-yl)phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 66847905
(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66848386
2-[6-Bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
CID 66990170
Tert-butyl 2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76547085
4-(3-Bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
CID 140863097
2-[6-Bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
CID 173587982
(2S)-2-[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 173642364
2-[6-Bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 173642365
Benzyl-[[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]carbamic acid
CID 175808728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 66848658) is (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(c2ncc(-c3cnc4cc(Br)ccc4n3)n2COCC[Si](C)(C)C)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is YACREVJXAMHSOL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H36BrN5O3Si/c1-25(2,3)26(10-7-11-32(26)24(33)34)23-29-16-22(31(23)17-35-12-13-36(4,5)6)21-15-28-20-14-18(27)8-9-19(20)30-21/h8-9,14-16H,7,10-13,17H2,1-6H3,(H,33,34)/t26-/m1/s1.
What are the key properties of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66848658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).