4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid

C30H31N3O3 — CID 141193431

IUPAC4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3n2C(CCc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H31N3O3/c34-29(31-24-11-5-2-6-12-24)27(20-15-21-9-3-1-4-10-21)33-26-14-8-7-13-25(26)32-28(33)22-16-18-23(19-17-22)30(35)36/h1,3-4,7-10,13-14,16-19,24,27H,2,5-6,11-12,15,20H2,(H,31,34)(H,35,36)
InChIKeyLPYLUPWRMFXRTF-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.02
Rot. Bonds8

About 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid

4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid (PubChem CID 141193431) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid
PubChem CID141193431
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3n2C(CCc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H31N3O3/c34-29(31-24-11-5-2-6-12-24)27(20-15-21-9-3-1-4-10-21)33-26-14-8-7-13-25(26)32-28(33)22-16-18-23(19-17-22)30(35)36/h1,3-4,7-10,13-14,16-19,24,27H,2,5-6,11-12,15,20H2,(H,31,34)(H,35,36)
InChIKeyLPYLUPWRMFXRTF-UHFFFAOYSA-N
XLogP6.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid (CID 141193431) is 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3ccccc3n2C(CCc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid?
The InChIKey is LPYLUPWRMFXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c34-29(31-24-11-5-2-6-12-24)27(20-15-21-9-3-1-4-10-21)33-26-14-8-7-13-25(26)32-28(33)22-16-18-23(19-17-22)30(35)36/h1,3-4,7-10,13-14,16-19,24,27H,2,5-6,11-12,15,20H2,(H,31,34)(H,35,36).
What are the key properties of 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid?
4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid has a molecular weight of 481.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141193431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).