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

C34H33BrN4O8 — CID 123904143

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

4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid (PubChem CID 123904143) has the molecular formula C34H33BrN4O8 and a molecular weight of 705.56 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid
• PubChem CID: 123904143
• Molecular Formula: C34H33BrN4O8
• Molecular Weight: 705.56 g/mol
• Exact Mass: 704.15
• IUPAC Name: 4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=NC(c2ccc(C(=O)O)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C34H33BrN4O8/c1-34(2,3)47-26-16-22(25(40)17-28(42)43)10-13-24(26)31-37-29(19-4-6-21(7-5-19)32(44)45)30(20-8-11-23(35)12-9-20)39(31)33(46)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)(H,44,45)
• InChIKey: ALCOLGWZIPXFLO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 165.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid (CID 123904143) is 4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid.

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

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

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

The InChIKey is ALCOLGWZIPXFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrN4O8/c1-34(2,3)47-26-16-22(25(40)17-28(42)43)10-13-24(26)31-37-29(19-4-6-21(7-5-19)32(44)45)30(20-8-11-23(35)12-9-20)39(31)33(46)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)(H,44,45).

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

4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid has a molecular weight of 705.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-bromophenyl)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid is sourced from PubChem (CID 123904143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).