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

C31H32ClN5O6 — CID 118547861

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

3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 118547861) has the molecular formula C31H32ClN5O6 and a molecular weight of 606.08 g/mol. Its IUPAC name is 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 118547861
• Molecular Formula: C31H32ClN5O6
• Molecular Weight: 606.08 g/mol
• Exact Mass: 605.20
• IUPAC Name: 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-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=N[C@@H](c2ccc[nH]2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C31H32ClN5O6/c1-31(2,3)43-24-15-19(23(38)16-26(40)41)8-11-21(24)29-35-27(22-5-4-12-33-22)28(18-6-9-20(32)10-7-18)37(29)30(42)36-14-13-34-25(39)17-36/h4-12,15,27-28,33H,13-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t27-,28+/m0/s1
• InChIKey: XAFLRWJRQOCRFT-WUFINQPMSA-N
• XLogP: 4.60
• TPSA: 144.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.08
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
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-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 118547861) is 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-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=N[C@@H](c2ccc[nH]2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is XAFLRWJRQOCRFT-WUFINQPMSA-N. The full InChI is InChI=1S/C31H32ClN5O6/c1-31(2,3)43-24-15-19(23(38)16-26(40)41)8-11-21(24)29-35-27(22-5-4-12-33-22)28(18-6-9-20(32)10-7-18)37(29)30(42)36-14-13-34-25(39)17-36/h4-12,15,27-28,33H,13-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t27-,28+/m0/s1.

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

3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid has a molecular weight of 606.08 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrrol-2-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 118547861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).