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

C22H22BrN3O5 — CID 124579545

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579545) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579545
• Molecular Formula: C22H22BrN3O5
• Molecular Weight: 488.34 g/mol
• Exact Mass: 487.07
• IUPAC Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1
• InChI: InChI=1S/C22H22BrN3O5/c1-13-5-3-4-6-17(13)21(29)25-26-11-15(10-20(26)28)22(30)31-12-19(27)24-18-8-7-16(23)9-14(18)2/h3-9,15H,10-12H2,1-2H3,(H,24,27)(H,25,29)/t15-/m0/s1
• InChIKey: SYOPMDVOHICIGO-HNNXBMFYSA-N
• XLogP: 2.74
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.34
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579545) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1.

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

The InChIKey is SYOPMDVOHICIGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-13-5-3-4-6-17(13)21(29)25-26-11-15(10-20(26)28)22(30)31-12-19(27)24-18-8-7-16(23)9-14(18)2/h3-9,15H,10-12H2,1-2H3,(H,24,27)(H,25,29)/t15-/m0/s1.

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)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-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(2-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).