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

C34H35Cl3N4O6 — CID 123362414

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

3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid (PubChem CID 123362414) has the molecular formula C34H35Cl3N4O6 and a molecular weight of 702.04 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid
• PubChem CID: 123362414
• Molecular Formula: C34H35Cl3N4O6
• Molecular Weight: 702.04 g/mol
• Exact Mass: 700.16
• IUPAC Name: 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=NC(c2ccccc2)C(C2(C)C=C(Cl)C(Cl)=C(Cl)C2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C34H35Cl3N4O6/c1-33(2,3)47-25-14-20(24(42)15-27(44)45)10-11-21(25)31-39-29(19-8-6-5-7-9-19)30(34(4)16-22(35)28(37)23(36)17-34)41(31)32(46)40-13-12-38-26(43)18-40/h5-11,14,16,29-30H,12-13,15,17-18H2,1-4H3,(H,38,43)(H,44,45)
• InChIKey: KPSHJUNKMAOFIW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.04
LogP ≤ 5	6.47
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-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid?

The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid (CID 123362414) is 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid is CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=NC(c2ccccc2)C(C2(C)C=C(Cl)C(Cl)=C(Cl)C2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is KPSHJUNKMAOFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl3N4O6/c1-33(2,3)47-25-14-20(24(42)15-27(44)45)10-11-21(25)31-39-29(19-8-6-5-7-9-19)30(34(4)16-22(35)28(37)23(36)17-34)41(31)32(46)40-13-12-38-26(43)18-40/h5-11,14,16,29-30H,12-13,15,17-18H2,1-4H3,(H,38,43)(H,44,45).

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

3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid has a molecular weight of 702.04 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-methylpropan-2-yl)oxy]-4-[1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichloro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 123362414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).