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

C27H23BrClN3O5 — CID 124579922

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

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579922) has the molecular formula C27H23BrClN3O5 and a molecular weight of 584.85 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579922
• Molecular Formula: C27H23BrClN3O5
• Molecular Weight: 584.85 g/mol
• Exact Mass: 583.05
• IUPAC Name: [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(Br)cc1Cl
• InChI: InChI=1S/C27H23BrClN3O5/c28-20-11-12-22(21(29)14-20)30-23(33)16-37-27(36)19-13-24(34)32(15-19)31-26(35)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,19,25H,13,15-16H2,(H,30,33)(H,31,35)/t19-/m0/s1
• InChIKey: ZLNSCLKZYNHUGV-IBGZPJMESA-N
• XLogP: 4.30
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.85
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579922) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(Br)cc1Cl.

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

The InChIKey is ZLNSCLKZYNHUGV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23BrClN3O5/c28-20-11-12-22(21(29)14-20)30-23(33)16-37-27(36)19-13-24(34)32(15-19)31-26(35)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,19,25H,13,15-16H2,(H,30,33)(H,31,35)/t19-/m0/s1.

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

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 584.85 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-[(2,2-diphenylacetyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).