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

C33H39N3O3 — CID 155517246

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid
SMILESCCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C33H39N3O3/c1-5-6-7-8-29(24-9-11-25(12-10-24)32(39)34-20-19-31(37)38)36-30-18-15-26(21-27(30)22-35-36)23-13-16-28(17-14-23)33(2,3)4/h9-18,21-22,29H,5-8,19-20H2,1-4H3,(H,34,39)(H,37,38)
InChIKeyVSNSSWRNWMISJZ-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.38
Rot. Bonds11

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

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid (PubChem CID 155517246) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid
PubChem CID155517246
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid
SMILESCCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C33H39N3O3/c1-5-6-7-8-29(24-9-11-25(12-10-24)32(39)34-20-19-31(37)38)36-30-18-15-26(21-27(30)22-35-36)23-13-16-28(17-14-23)33(2,3)4/h9-18,21-22,29H,5-8,19-20H2,1-4H3,(H,34,39)(H,37,38)
InChIKeyVSNSSWRNWMISJZ-UHFFFAOYSA-N
XLogP7.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.38
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]hexyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid (CID 155517246) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid is CCCCCC(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]hexyl]benzoyl]amino]propanoic acid?
The InChIKey is VSNSSWRNWMISJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-5-6-7-8-29(24-9-11-25(12-10-24)32(39)34-20-19-31(37)38)36-30-18-15-26(21-27(30)22-35-36)23-13-16-28(17-14-23)33(2,3)4/h9-18,21-22,29H,5-8,19-20H2,1-4H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]hexyl]benzoyl]amino]propanoic acid has a molecular weight of 525.69 g/mol, XLogP of 7.38, 11 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]hexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155517246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).