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

C30H30ClN5O7 — CID 123569662

About 3-[4-[5-(4-chlorophenyl)-4-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 123569662) has the molecular formula C30H30ClN5O7 and a molecular weight of 608.05 g/mol. Its IUPAC name is 3-[4-[5-(4-chlorophenyl)-4-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 123569662
• Molecular Formula: C30H30ClN5O7
• Molecular Weight: 608.05 g/mol
• Exact Mass: 607.18
• IUPAC Name: 3-[4-[5-(4-chlorophenyl)-4-(1,3-oxazol-5-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(c2cnco2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C30H30ClN5O7/c1-30(2,3)43-22-12-18(21(37)13-25(39)40)6-9-20(22)28-34-26(23-14-32-16-42-23)27(17-4-7-19(31)8-5-17)36(28)29(41)35-11-10-33-24(38)15-35/h4-9,12,14,16,26-27H,10-11,13,15H2,1-3H3,(H,33,38)(H,39,40)
• InChIKey: MTUACARSXLQEEW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 154.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 123569662) is 3-[4-[5-(4-chlorophenyl)-4-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-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(c2cnco2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is MTUACARSXLQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O7/c1-30(2,3)43-22-12-18(21(37)13-25(39)40)6-9-20(22)28-34-26(23-14-32-16-42-23)27(17-4-7-19(31)8-5-17)36(28)29(41)35-11-10-33-24(38)15-35/h4-9,12,14,16,26-27H,10-11,13,15H2,1-3H3,(H,33,38)(H,39,40).

What are the key properties of 3-[4-[5-(4-chlorophenyl)-4-(1,3-oxazol-5-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-(1,3-oxazol-5-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 608.05 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-chlorophenyl)-4-(1,3-oxazol-5-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 123569662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).