(3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide

C24H28BrN3O4 — CID 126131092

About (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide

(3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide (PubChem CID 126131092) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
• PubChem CID: 126131092
• Molecular Formula: C24H28BrN3O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.13
• IUPAC Name: (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
• SMILES: CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1
• InChI: InChI=1S/C24H28BrN3O4/c1-4-9-26-24(31)17-12-22(30)28(13-17)19-5-7-20(8-6-19)32-14-21(29)27-23-15(2)10-18(25)11-16(23)3/h5-8,10-11,17H,4,9,12-14H2,1-3H3,(H,26,31)(H,27,29)/t17-/m0/s1
• InChIKey: KOLPWTPZIVNHGM-KRWDZBQOSA-N
• XLogP: 3.96
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide (CID 126131092) is (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1.

What is the InChIKey of (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?

The InChIKey is KOLPWTPZIVNHGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-4-9-26-24(31)17-12-22(30)28(13-17)19-5-7-20(8-6-19)32-14-21(29)27-23-15(2)10-18(25)11-16(23)3/h5-8,10-11,17H,4,9,12-14H2,1-3H3,(H,26,31)(H,27,29)/t17-/m0/s1.

What are the key properties of (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide?

(3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide has a molecular weight of 502.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 126131092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).