[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C22H22BrN3O5 — CID 124580423

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)c1
InChIInChI=1S/C22H22BrN3O5/c1-13-3-8-18(14(2)9-13)24-19(27)12-31-22(30)16-10-20(28)26(11-16)25-21(29)15-4-6-17(23)7-5-15/h3-9,16H,10-12H2,1-2H3,(H,24,27)(H,25,29)/t16-/m1/s1
InChIKeyXKEOTFCFBXOXSE-MRXNPFEDSA-N
MW488.34 g/mol
LogP2.74
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580423) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID124580423
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)c1
InChIInChI=1S/C22H22BrN3O5/c1-13-3-8-18(14(2)9-13)24-19(27)12-31-22(30)16-10-20(28)26(11-16)25-21(29)15-4-6-17(23)7-5-15/h3-9,16H,10-12H2,1-2H3,(H,24,27)(H,25,29)/t16-/m1/s1
InChIKeyXKEOTFCFBXOXSE-MRXNPFEDSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate 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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169022
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580504
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579545
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169237
[2-(2-methylanilino)-2-oxoethyl] (3S)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580701
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281773
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 41200771
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 1411677

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124580423) is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XKEOTFCFBXOXSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-13-3-8-18(14(2)9-13)24-19(27)12-31-22(30)16-10-20(28)26(11-16)25-21(29)15-4-6-17(23)7-5-15/h3-9,16H,10-12H2,1-2H3,(H,24,27)(H,25,29)/t16-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 488.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).