(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid

C29H33BrN4O3 — CID 10166654

IUPAC(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C29H33BrN4O3/c1-18(2)15-29(27(36)37)16-20(24-17-31-12-13-33-24)25(23-8-6-7-11-32-23)34(29)26(35)19-9-10-21(22(30)14-19)28(3,4)5/h6-14,17-18,20,25H,15-16H2,1-5H3,(H,36,37)/t20-,25-,29+/m1/s1
InChIKeyFYONOHVCXMIARP-ROQFYEMFSA-N
MW565.51 g/mol
LogP6.17
Rot. Bonds6

About (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10166654) has the molecular formula C29H33BrN4O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
PubChem CID10166654
Molecular FormulaC29H33BrN4O3
Molecular Weight565.51 g/mol
Exact Mass564.17
IUPAC Name(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C29H33BrN4O3/c1-18(2)15-29(27(36)37)16-20(24-17-31-12-13-33-24)25(23-8-6-7-11-32-23)34(29)26(35)19-9-10-21(22(30)14-19)28(3,4)5/h6-14,17-18,20,25H,15-16H2,1-5H3,(H,36,37)/t20-,25-,29+/m1/s1
InChIKeyFYONOHVCXMIARP-ROQFYEMFSA-N
XLogP6.17
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 71169745
Rel-(2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-4-(pyrazin-2-yl)-5-(4-dimethylaminophenyl)-pyrrolidine-2-carboxylic acid
CID 10165317
rel-(2S,4S,5R)-1-(4-tert-Butylbenzoyl)-2-isobutyl-4-(pyrazin-2-yl)-5-(3-phenyl phenyl)-pyrrolidine-2-carboxylic acid
CID 10166527
(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxamide
CID 10187985
(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10210456
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 10277880
Rel-(2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-4-(pyrazin-2-yl)-5-phenyl-pyrrolidine-2-carboxylic acid
CID 10299808
tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate
CID 58933961
tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate
CID 58933986
(2S,4S,5R)-1-(4-tert-butyl-3-chlorobenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 58934032
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 58934037
rel-(2S,4S,5R)-4-(Aminocarbonyl)-1-(3-bromo-4-tert-butylbenzoyl)-2-isobutyl-5-pyridin-2-yl-pyrrolidine-2-carboxylic acid, tert-butyl ester
CID 59989452

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid (CID 10166654) is (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1.
What is the InChIKey of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is FYONOHVCXMIARP-ROQFYEMFSA-N. The full InChI is InChI=1S/C29H33BrN4O3/c1-18(2)15-29(27(36)37)16-20(24-17-31-12-13-33-24)25(23-8-6-7-11-32-23)34(29)26(35)19-9-10-21(22(30)14-19)28(3,4)5/h6-14,17-18,20,25H,15-16H2,1-5H3,(H,36,37)/t20-,25-,29+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 565.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10166654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).