3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid

C28H32FN3O3 — CID 59529526

IUPAC3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1cn(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H32FN3O3/c1-19-17-32(24-13-9-22(29)10-14-24)18-25(19)27(20-5-3-2-4-6-20)31-23-11-7-21(8-12-23)28(35)30-16-15-26(33)34/h7-14,17-18,20,27,31H,2-6,15-16H2,1H3,(H,30,35)(H,33,34)
InChIKeyNMLCAOZBHHZBEJ-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.86
Rot. Bonds9

About 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529526) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529526
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESCc1cn(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H32FN3O3/c1-19-17-32(24-13-9-22(29)10-14-24)18-25(19)27(20-5-3-2-4-6-20)31-23-11-7-21(8-12-23)28(35)30-16-15-26(33)34/h7-14,17-18,20,27,31H,2-6,15-16H2,1H3,(H,30,35)(H,33,34)
InChIKeyNMLCAOZBHHZBEJ-UHFFFAOYSA-N
XLogP5.86
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 66777133
[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
CID 163511584
3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529431
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 68512171
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529452
3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
CID 59529481
3-[[4-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoyl]amino]propanoic acid
CID 119223003
3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777712
3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
CID 119222956
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 59529526) is 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid is Cc1cn(-c2ccc(F)cc2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is NMLCAOZBHHZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19-17-32(24-13-9-22(29)10-14-24)18-25(19)27(20-5-3-2-4-6-20)31-23-11-7-21(8-12-23)28(35)30-16-15-26(33)34/h7-14,17-18,20,27,31H,2-6,15-16H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).