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

IUPAC4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C=O)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=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)
InChIKeyHQDOABVXIDHHOH-UHFFFAOYSA-N
MW514.02 g/mol
LogP3.99
Rot. Bonds9

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 Name4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID129120402
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Name4-[[[2-chloro-3-[2-(4-formylphenyl)ethyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C=O)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=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)
InChIKeyHQDOABVXIDHHOH-UHFFFAOYSA-N
XLogP3.99
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).