5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid

C27H29N3O5 — CID 18405334

IUPAC5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C27H29N3O5/c31-25(28-21-15-19(26(32)33)14-20(16-21)27(34)35)23-22(13-12-17-8-4-1-2-5-9-17)29-24(30-23)18-10-6-3-7-11-18/h3,6-7,10-11,14-17H,1-2,4-5,8-9,12-13H2,(H,28,31)(H,29,30)(H,32,33)(H,34,35)
InChIKeyFXGCZMIZWCNKPL-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.63
Rot. Bonds8

About 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 18405334) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID18405334
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C27H29N3O5/c31-25(28-21-15-19(26(32)33)14-20(16-21)27(34)35)23-22(13-12-17-8-4-1-2-5-9-17)29-24(30-23)18-10-6-3-7-11-18/h3,6-7,10-11,14-17H,1-2,4-5,8-9,12-13H2,(H,28,31)(H,29,30)(H,32,33)(H,34,35)
InChIKeyFXGCZMIZWCNKPL-UHFFFAOYSA-N
XLogP5.63
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 18405334) is 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CCC2CCCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is FXGCZMIZWCNKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c31-25(28-21-15-19(26(32)33)14-20(16-21)27(34)35)23-22(13-12-17-8-4-1-2-5-9-17)29-24(30-23)18-10-6-3-7-11-18/h3,6-7,10-11,14-17H,1-2,4-5,8-9,12-13H2,(H,28,31)(H,29,30)(H,32,33)(H,34,35).
What are the key properties of 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).