3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid

C28H29N3O3 — CID 155538812

IUPAC3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C28H29N3O3/c1-19(2)16-26(21-8-10-22(11-9-21)28(34)29-15-14-27(32)33)31-25-13-12-23(17-24(25)18-30-31)20-6-4-3-5-7-20/h3-13,17-19,26H,14-16H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyGZFBBBJLIGCPKN-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.54
Rot. Bonds9

About 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid (PubChem CID 155538812) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid
PubChem CID155538812
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C28H29N3O3/c1-19(2)16-26(21-8-10-22(11-9-21)28(34)29-15-14-27(32)33)31-25-13-12-23(17-24(25)18-30-31)20-6-4-3-5-7-20/h3-13,17-19,26H,14-16H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyGZFBBBJLIGCPKN-UHFFFAOYSA-N
XLogP5.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid (CID 155538812) is 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
The InChIKey is GZFBBBJLIGCPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19(2)16-26(21-8-10-22(11-9-21)28(34)29-15-14-27(32)33)31-25-13-12-23(17-24(25)18-30-31)20-6-4-3-5-7-20/h3-13,17-19,26H,14-16H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid has a molecular weight of 455.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-(5-phenylindazol-1-yl)butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155538812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).