4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid

C31H45N3O3 — CID 134173487

IUPAC4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid
SMILESCCC(C)(C)CC1CC(n2nnc(C(CCC(=O)O)CC(=O)CCc3ccc(C)cc3C)c2C2CC2)C1
InChIInChI=1S/C31H45N3O3/c1-6-31(4,5)19-22-16-26(17-22)34-30(24-9-10-24)29(32-33-34)25(12-14-28(36)37)18-27(35)13-11-23-8-7-20(2)15-21(23)3/h7-8,15,22,24-26H,6,9-14,16-19H2,1-5H3,(H,36,37)
InChIKeyUXAVDUIEJAFFNE-UHFFFAOYSA-N
MW507.72 g/mol
LogP7.09
Rot. Bonds14

About 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid

4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid (PubChem CID 134173487) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid.

Molecular Properties

Compound Name4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid
PubChem CID134173487
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid
SMILESCCC(C)(C)CC1CC(n2nnc(C(CCC(=O)O)CC(=O)CCc3ccc(C)cc3C)c2C2CC2)C1
InChIInChI=1S/C31H45N3O3/c1-6-31(4,5)19-22-16-26(17-22)34-30(24-9-10-24)29(32-33-34)25(12-14-28(36)37)18-27(35)13-11-23-8-7-20(2)15-21(23)3/h7-8,15,22,24-26H,6,9-14,16-19H2,1-5H3,(H,36,37)
InChIKeyUXAVDUIEJAFFNE-UHFFFAOYSA-N
XLogP7.09
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid?
The IUPAC name of 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid (CID 134173487) is 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid.
What is the SMILES notation for 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid?
The canonical SMILES for 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid is CCC(C)(C)CC1CC(n2nnc(C(CCC(=O)O)CC(=O)CCc3ccc(C)cc3C)c2C2CC2)C1.
What is the InChIKey of 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid?
The InChIKey is UXAVDUIEJAFFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-6-31(4,5)19-22-16-26(17-22)34-30(24-9-10-24)29(32-33-34)25(12-14-28(36)37)18-27(35)13-11-23-8-7-20(2)15-21(23)3/h7-8,15,22,24-26H,6,9-14,16-19H2,1-5H3,(H,36,37).
What are the key properties of 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid?
4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid has a molecular weight of 507.72 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-1-[3-(2,2-dimethylbutyl)cyclobutyl]triazol-4-yl]-8-(2,4-dimethylphenyl)-6-oxooctanoic acid is sourced from PubChem (CID 134173487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).