(Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid

C26H36N4O6 — CID 86747819

About (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid

(Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid (PubChem CID 86747819) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid
• PubChem CID: 86747819
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid
• SMILES: CCCCc1ncc(/C=C(/C(=O)O)N(CCCC)C(=O)NCOC)n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C26H36N4O6/c1-5-7-9-23-27-16-21(30(23)17-19-10-12-20(13-11-19)25(33)36-4)15-22(24(31)32)29(14-8-6-2)26(34)28-18-35-3/h10-13,15-16H,5-9,14,17-18H2,1-4H3,(H,28,34)(H,31,32)/b22-15-
• InChIKey: KBTXNELVGSEWBW-JCMHNJIXSA-N
• XLogP: 3.90
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid?

The IUPAC name of (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid (CID 86747819) is (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid?

The canonical SMILES for (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid is CCCCc1ncc(/C=C(/C(=O)O)N(CCCC)C(=O)NCOC)n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid?

The InChIKey is KBTXNELVGSEWBW-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-5-7-9-23-27-16-21(30(23)17-19-10-12-20(13-11-19)25(33)36-4)15-22(24(31)32)29(14-8-6-2)26(34)28-18-35-3/h10-13,15-16H,5-9,14,17-18H2,1-4H3,(H,28,34)(H,31,32)/b22-15-.

What are the key properties of (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid?

(Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid has a molecular weight of 500.60 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 86747819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).