3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid

C27H26N4O3 — CID 23647516

IUPAC3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cn(Cc3ccc(CCC(=O)O)cc3)cn2)cc1
InChIInChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)30-27(34)29-23-13-11-22(12-14-23)25-17-31(18-28-25)16-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,17-18H,10,15-16H2,1H3,(H,32,33)(H2,29,30,34)
InChIKeyKAOZWLKHAHVFCO-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.57
Rot. Bonds8

About 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid

3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 23647516) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID23647516
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cn(Cc3ccc(CCC(=O)O)cc3)cn2)cc1
InChIInChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)30-27(34)29-23-13-11-22(12-14-23)25-17-31(18-28-25)16-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,17-18H,10,15-16H2,1H3,(H,32,33)(H2,29,30,34)
InChIKeyKAOZWLKHAHVFCO-UHFFFAOYSA-N
XLogP5.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid (CID 23647516) is 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cn(Cc3ccc(CCC(=O)O)cc3)cn2)cc1.
What is the InChIKey of 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is KAOZWLKHAHVFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)30-27(34)29-23-13-11-22(12-14-23)25-17-31(18-28-25)16-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,17-18H,10,15-16H2,1H3,(H,32,33)(H2,29,30,34).
What are the key properties of 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid?
3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-[(2-methylphenyl)carbamoylamino]phenyl]imidazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).