3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid

C33H32BrClN4O6 — CID 123512493

About 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid

3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 123512493) has the molecular formula C33H32BrClN4O6 and a molecular weight of 696.00 g/mol. Its IUPAC name is 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 123512493
• Molecular Formula: C33H32BrClN4O6
• Molecular Weight: 696.00 g/mol
• Exact Mass: 694.12
• IUPAC Name: 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C33H32BrClN4O6/c1-33(2,3)45-26-16-21(25(40)17-28(42)43)8-13-24(26)31-37-29(19-4-9-22(34)10-5-19)30(20-6-11-23(35)12-7-20)39(31)32(44)38-15-14-36-27(41)18-38/h4-13,16,29-30H,14-15,17-18H2,1-3H3,(H,36,41)(H,42,43)
• InChIKey: MRKLCEBQJKSKDU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 123512493) is 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The InChIKey is MRKLCEBQJKSKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClN4O6/c1-33(2,3)45-26-16-21(25(40)17-28(42)43)8-13-24(26)31-37-29(19-4-9-22(34)10-5-19)30(20-6-11-23(35)12-7-20)39(31)32(44)38-15-14-36-27(41)18-38/h4-13,16,29-30H,14-15,17-18H2,1-3H3,(H,36,41)(H,42,43).

What are the key properties of 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid has a molecular weight of 696.00 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-bromophenyl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 123512493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).