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

C31H33ClN6O6 — CID 118548217

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

3-[4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 118548217) has the molecular formula C31H33ClN6O6 and a molecular weight of 621.09 g/mol. Its IUPAC name is 3-[4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-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-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 118548217
• Molecular Formula: C31H33ClN6O6
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.22
• IUPAC Name: 3-[4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• SMILES: Cn1ccc([C@@H]2[C@H](c3ccc(Cl)cc3)N=C(c3ccc(C(=O)CC(=O)O)cc3OC(C)(C)C)N2C(=O)N2CCNC(=O)C2)n1
• InChI: InChI=1S/C31H33ClN6O6/c1-31(2,3)44-24-15-19(23(39)16-26(41)42)7-10-21(24)29-34-27(18-5-8-20(32)9-6-18)28(22-11-13-36(4)35-22)38(29)30(43)37-14-12-33-25(40)17-37/h5-11,13,15,27-28H,12,14,16-17H2,1-4H3,(H,33,40)(H,41,42)/t27-,28+/m0/s1
• InChIKey: LFVUTCZGXOTKJS-WUFINQPMSA-N
• XLogP: 4.00
• TPSA: 146.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	4.00
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-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-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-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 118548217) is 3-[4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-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-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-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-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is Cn1ccc([C@@H]2[C@H](c3ccc(Cl)cc3)N=C(c3ccc(C(=O)CC(=O)O)cc3OC(C)(C)C)N2C(=O)N2CCNC(=O)C2)n1.

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

The InChIKey is LFVUTCZGXOTKJS-WUFINQPMSA-N. The full InChI is InChI=1S/C31H33ClN6O6/c1-31(2,3)44-24-15-19(23(39)16-26(41)42)7-10-21(24)29-34-27(18-5-8-20(32)9-6-18)28(22-11-13-36(4)35-22)38(29)30(43)37-14-12-33-25(40)17-37/h5-11,13,15,27-28H,12,14,16-17H2,1-4H3,(H,33,40)(H,41,42)/t27-,28+/m0/s1.

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

3-[4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-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 621.09 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-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 118548217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).