3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid

C35H41N3O3 — CID 134304142

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(cnn3C(CC3CCCCC3)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C35H41N3O3/c1-35(2,3)30-16-13-25(14-17-30)28-15-18-31-29(22-28)23-37-38(31)32(21-24-7-5-4-6-8-24)26-9-11-27(12-10-26)34(41)36-20-19-33(39)40/h9-18,22-24,32H,4-8,19-21H2,1-3H3,(H,36,41)(H,39,40)
InChIKeyAOYSALLRSAQXLS-UHFFFAOYSA-N
MW551.73 g/mol
LogP7.77
Rot. Bonds9

About 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid (PubChem CID 134304142) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
PubChem CID134304142
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(cnn3C(CC3CCCCC3)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C35H41N3O3/c1-35(2,3)30-16-13-25(14-17-30)28-15-18-31-29(22-28)23-37-38(31)32(21-24-7-5-4-6-8-24)26-9-11-27(12-10-26)34(41)36-20-19-33(39)40/h9-18,22-24,32H,4-8,19-21H2,1-3H3,(H,36,41)(H,39,40)
InChIKeyAOYSALLRSAQXLS-UHFFFAOYSA-N
XLogP7.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]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-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid (CID 134304142) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(-c2ccc3c(cnn3C(CC3CCCCC3)c3ccc(C(=O)NCCC(=O)O)cc3)c2)cc1.
What is the InChIKey of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid?
The InChIKey is AOYSALLRSAQXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-35(2,3)30-16-13-25(14-17-30)28-15-18-31-29(22-28)23-37-38(31)32(21-24-7-5-4-6-8-24)26-9-11-27(12-10-26)34(41)36-20-19-33(39)40/h9-18,22-24,32H,4-8,19-21H2,1-3H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid has a molecular weight of 551.73 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).