4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C27H32ClN3O5 — CID 129120402

About 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 129120402) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 129120402
• Molecular Formula: C27H32ClN3O5
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.20
• IUPAC Name: 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C=O)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C27H32ClN3O5/c1-27(2,36-3)14-12-22-23(24(33)29-16-19-8-10-21(11-9-19)25(34)35)31(26(28)30-22)15-13-18-4-6-20(17-32)7-5-18/h4-7,17,19,21H,8-11,13,15-16H2,1-3H3,(H,29,33)(H,34,35)
• InChIKey: HQDOABVXIDHHOH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 129120402) is 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C=O)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is HQDOABVXIDHHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-27(2,36-3)14-12-22-23(24(33)29-16-19-8-10-21(11-9-19)25(34)35)31(26(28)30-22)15-13-18-4-6-20(17-32)7-5-18/h4-7,17,19,21H,8-11,13,15-16H2,1-3H3,(H,29,33)(H,34,35).

What are the key properties of 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 514.02 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129120402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).