1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C21H23BrN2O4S — CID 22737047

IUPAC1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(N)=O)C(c2cccs2)N1C(=O)c1cccc(Br)c1
InChIInChI=1S/C21H23BrN2O4S/c1-12(2)10-21(20(27)28)11-15(18(23)25)17(16-7-4-8-29-16)24(21)19(26)13-5-3-6-14(22)9-13/h3-9,12,15,17H,10-11H2,1-2H3,(H2,23,25)(H,27,28)
InChIKeyXZXVNOQBLMDPKS-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.07
Rot. Bonds6

About 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 22737047) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID22737047
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(N)=O)C(c2cccs2)N1C(=O)c1cccc(Br)c1
InChIInChI=1S/C21H23BrN2O4S/c1-12(2)10-21(20(27)28)11-15(18(23)25)17(16-7-4-8-29-16)24(21)19(26)13-5-3-6-14(22)9-13/h3-9,12,15,17H,10-11H2,1-2H3,(H2,23,25)(H,27,28)
InChIKeyXZXVNOQBLMDPKS-UHFFFAOYSA-N
XLogP4.07
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 44432022
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
(2S,4S,5R)-2-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432024
(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]-4-(trifluoromethylsulfonylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 44432025
(2S,4S,5R)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432015
(2S,4S,5R)-1-benzoyl-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275430
(2S,4R,5S)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 16727650
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390075
(2R,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 101441362
2-Isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 10140025

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 22737047) is 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC(C)CC1(C(=O)O)CC(C(N)=O)C(c2cccs2)N1C(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is XZXVNOQBLMDPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-12(2)10-21(20(27)28)11-15(18(23)25)17(16-7-4-8-29-16)24(21)19(26)13-5-3-6-14(22)9-13/h3-9,12,15,17H,10-11H2,1-2H3,(H2,23,25)(H,27,28).
What are the key properties of 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 479.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22737047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).