[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C23H24BrN3O5 — CID 124580504

About [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580504) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124580504
• Molecular Formula: C23H24BrN3O5
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.09
• IUPAC Name: [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1
• InChI: InChI=1S/C23H24BrN3O5/c1-13-4-6-16(7-5-13)22(30)26-27-11-17(10-21(27)29)23(31)32-12-20(28)25-19-9-8-18(24)14(2)15(19)3/h4-9,17H,10-12H2,1-3H3,(H,25,28)(H,26,30)/t17-/m0/s1
• InChIKey: VDKJAAGRRLIEBJ-KRWDZBQOSA-N
• XLogP: 3.05
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124580504) is [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1.

What is the InChIKey of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is VDKJAAGRRLIEBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c1-13-4-6-16(7-5-13)22(30)26-27-11-17(10-21(27)29)23(31)32-12-20(28)25-19-9-8-18(24)14(2)15(19)3/h4-9,17H,10-12H2,1-3H3,(H,25,28)(H,26,30)/t17-/m0/s1.

What are the key properties of [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 502.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).