2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid

C26H35Cl2N3O6 — CID 23573103

About 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid

2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 23573103) has the molecular formula C26H35Cl2N3O6 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
• PubChem CID: 23573103
• Molecular Formula: C26H35Cl2N3O6
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)OC(C)OC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H35Cl2N3O6/c1-15(2)7-21(23(32)33)30-22(24(34)36-16(3)37-25(35)26(4,5)6)11-20-12-29-14-31(20)13-17-8-18(27)10-19(28)9-17/h8-10,12,14-16,21-22,30H,7,11,13H2,1-6H3,(H,32,33)
• InChIKey: LMFFAHOBUMEJMO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid (CID 23573103) is 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)OC(C)OC(=O)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?

The InChIKey is LMFFAHOBUMEJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O6/c1-15(2)7-21(23(32)33)30-22(24(34)36-16(3)37-25(35)26(4,5)6)11-20-12-29-14-31(20)13-17-8-18(27)10-19(28)9-17/h8-10,12,14-16,21-22,30H,7,11,13H2,1-6H3,(H,32,33).

What are the key properties of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?

2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 556.49 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).