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

C34H41N3O3 — CID 155530534

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C34H41N3O3/c1-5-6-7-8-9-30(25-10-12-26(13-11-25)33(40)35-21-20-32(38)39)37-31-19-16-27(22-28(31)23-36-37)24-14-17-29(18-15-24)34(2,3)4/h10-19,22-23,30H,5-9,20-21H2,1-4H3,(H,35,40)(H,38,39)
InChIKeyHRHHOMRGJDZFCI-UHFFFAOYSA-N
MW539.72 g/mol
LogP7.77
Rot. Bonds12

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

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid (PubChem CID 155530534) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid
PubChem CID155530534
Molecular FormulaC34H41N3O3
Molecular Weight539.72 g/mol
Exact Mass539.31
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid
SMILESCCCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C34H41N3O3/c1-5-6-7-8-9-30(25-10-12-26(13-11-25)33(40)35-21-20-32(38)39)37-31-19-16-27(22-28(31)23-36-37)24-14-17-29(18-15-24)34(2,3)4/h10-19,22-23,30H,5-9,20-21H2,1-4H3,(H,35,40)(H,38,39)
InChIKeyHRHHOMRGJDZFCI-UHFFFAOYSA-N
XLogP7.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid (CID 155530534) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid is CCCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid?
The InChIKey is HRHHOMRGJDZFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-5-6-7-8-9-30(25-10-12-26(13-11-25)33(40)35-21-20-32(38)39)37-31-19-16-27(22-28(31)23-36-37)24-14-17-29(18-15-24)34(2,3)4/h10-19,22-23,30H,5-9,20-21H2,1-4H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 539.72 g/mol, XLogP of 7.77, 12 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]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).