(3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C28H28BrN3O4 — CID 126142246

About (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126142246) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126142246
• Molecular Formula: C28H28BrN3O4
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1
• InChI: InChI=1S/C28H28BrN3O4/c1-18-12-22(29)13-19(2)27(18)31-25(33)17-36-24-10-8-23(9-11-24)32-16-21(14-26(32)34)28(35)30-15-20-6-4-3-5-7-20/h3-13,21H,14-17H2,1-2H3,(H,30,35)(H,31,33)/t21-/m1/s1
• InChIKey: WUDZRQVYXNERRB-OAQYLSRUSA-N
• XLogP: 4.75
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126142246) is (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1.

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

The InChIKey is WUDZRQVYXNERRB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-18-12-22(29)13-19(2)27(18)31-25(33)17-36-24-10-8-23(9-11-24)32-16-21(14-26(32)34)28(35)30-15-20-6-4-3-5-7-20/h3-13,21H,14-17H2,1-2H3,(H,30,35)(H,31,33)/t21-/m1/s1.

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

(3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 550.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126142246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).