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

C32H33ClN4O6 — CID 123361632

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

3-[4-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 123361632) has the molecular formula C32H33ClN4O6 and a molecular weight of 605.09 g/mol. Its IUPAC name is 3-[4-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 123361632
• Molecular Formula: C32H33ClN4O6
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.21
• IUPAC Name: 3-[4-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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(C2=CC=CC2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C32H33ClN4O6/c1-32(2,3)43-25-16-21(24(38)17-27(40)41)10-13-23(25)30-35-28(19-6-4-5-7-19)29(20-8-11-22(33)12-9-20)37(30)31(42)36-15-14-34-26(39)18-36/h4-6,8-13,16,28-29H,7,14-15,17-18H2,1-3H3,(H,34,39)(H,40,41)
• InChIKey: OTKVETILGQVNJE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	4.78
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-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 123361632) is 3-[4-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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(C2=CC=CC2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is OTKVETILGQVNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O6/c1-32(2,3)43-25-16-21(24(38)17-27(40)41)10-13-23(25)30-35-28(19-6-4-5-7-19)29(20-8-11-22(33)12-9-20)37(30)31(42)36-15-14-34-26(39)18-36/h4-6,8-13,16,28-29H,7,14-15,17-18H2,1-3H3,(H,34,39)(H,40,41).

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

3-[4-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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 605.09 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-chlorophenyl)-4-cyclopenta-1,3-dien-1-yl-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 123361632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).