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

C25H30ClN3O4 — CID 86580698

IUPAC4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2c(Cl)nc(C#CC(C)(C)O)c2C(=O)NCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H30ClN3O4/c1-16-4-6-18(7-5-16)15-29-21(20(28-24(29)26)12-13-25(2,3)33)22(30)27-14-17-8-10-19(11-9-17)23(31)32/h4-7,17,19,33H,8-11,14-15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyYZXLWEFCPMSBIW-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.64
Rot. Bonds6

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

4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 86580698) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID86580698
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2c(Cl)nc(C#CC(C)(C)O)c2C(=O)NCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H30ClN3O4/c1-16-4-6-18(7-5-16)15-29-21(20(28-24(29)26)12-13-25(2,3)33)22(30)27-14-17-8-10-19(11-9-17)23(31)32/h4-7,17,19,33H,8-11,14-15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyYZXLWEFCPMSBIW-UHFFFAOYSA-N
XLogP3.64
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 86580698) is 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)O)c2C(=O)NCC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YZXLWEFCPMSBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-16-4-6-18(7-5-16)15-29-21(20(28-24(29)26)12-13-25(2,3)33)22(30)27-14-17-8-10-19(11-9-17)23(31)32/h4-7,17,19,33H,8-11,14-15H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 471.99 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86580698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).