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

C33H39N3O3 — CID 134304077

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)CCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C33H39N3O3/c1-22(2)6-16-29(24-7-9-25(10-8-24)32(39)34-19-18-31(37)38)36-30-17-13-26(20-27(30)21-35-36)23-11-14-28(15-12-23)33(3,4)5/h7-15,17,20-22,29H,6,16,18-19H2,1-5H3,(H,34,39)(H,37,38)
InChIKeyTWFKFZNQRRVXJA-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.23
Rot. Bonds10

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

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid (PubChem CID 134304077) 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]-4-methylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
PubChem CID134304077
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)CCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C33H39N3O3/c1-22(2)6-16-29(24-7-9-25(10-8-24)32(39)34-19-18-31(37)38)36-30-17-13-26(20-27(30)21-35-36)23-11-14-28(15-12-23)33(3,4)5/h7-15,17,20-22,29H,6,16,18-19H2,1-5H3,(H,34,39)(H,37,38)
InChIKeyTWFKFZNQRRVXJA-UHFFFAOYSA-N
XLogP7.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-((1-methylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226352
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-phenylacetamide
CID 59251049
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 59251088
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304074
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304087
Glucagon receptor antagonists-5
CID 134304119
3-[[4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304129
3-[[4-[3-Methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304131
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304136
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
CID 134304142
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304145
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304147

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid (CID 134304077) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid is CC(C)CCC(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]-4-methylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is TWFKFZNQRRVXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-22(2)6-16-29(24-7-9-25(10-8-24)32(39)34-19-18-31(37)38)36-30-17-13-26(20-27(30)21-35-36)23-11-14-28(15-12-23)33(3,4)5/h7-15,17,20-22,29H,6,16,18-19H2,1-5H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 525.69 g/mol, XLogP of 7.23, 10 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]-4-methylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).