5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid

C34H40N4O3 — CID 139755182

IUPAC5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCc1nc2c(C)cc(N(CC)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C34H40N4O3/c1-4-12-31-36-32-23(3)19-27(37(5-2)34(41)35-26-15-10-7-11-16-26)21-30(32)38(31)22-24-17-18-28(29(20-24)33(39)40)25-13-8-6-9-14-25/h6,8-9,13-14,17-21,26H,4-5,7,10-12,15-16,22H2,1-3H3,(H,35,41)(H,39,40)
InChIKeyUWHYLSMJTYAGRY-UHFFFAOYSA-N
MW552.72 g/mol
LogP7.58
Rot. Bonds9

About 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid

5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid (PubChem CID 139755182) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
PubChem CID139755182
Molecular FormulaC34H40N4O3
Molecular Weight552.72 g/mol
Exact Mass552.31
IUPAC Name5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCc1nc2c(C)cc(N(CC)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C34H40N4O3/c1-4-12-31-36-32-23(3)19-27(37(5-2)34(41)35-26-15-10-7-11-16-26)21-30(32)38(31)22-24-17-18-28(29(20-24)33(39)40)25-13-8-6-9-14-25/h6,8-9,13-14,17-21,26H,4-5,7,10-12,15-16,22H2,1-3H3,(H,35,41)(H,39,40)
InChIKeyUWHYLSMJTYAGRY-UHFFFAOYSA-N
XLogP7.58
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid with MolForge

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Related Compounds

2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 67910159
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
2-[4-[[6-[carbamoyl(pentyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70051522
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964534
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70050532
2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67732893
3-cyclohexyl-1-ethyl-1-phenylurea
CID 17371090
2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964728

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The IUPAC name of 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid (CID 139755182) is 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid.
What is the SMILES notation for 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The canonical SMILES for 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid is CCCc1nc2c(C)cc(N(CC)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The InChIKey is UWHYLSMJTYAGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-4-12-31-36-32-23(3)19-27(37(5-2)34(41)35-26-15-10-7-11-16-26)21-30(32)38(31)22-24-17-18-28(29(20-24)33(39)40)25-13-8-6-9-14-25/h6,8-9,13-14,17-21,26H,4-5,7,10-12,15-16,22H2,1-3H3,(H,35,41)(H,39,40).
What are the key properties of 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid has a molecular weight of 552.72 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 139755182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).