3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C22H35N3O4 — CID 71114717

IUPAC3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)CC1CC(n2nnc(C(CC(=O)O)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H35N3O4/c1-13(2)8-14-9-17(10-14)25-21(15-6-7-15)20(23-24-25)16(11-18(26)27)12-19(28)29-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,26,27)
InChIKeyVDEGMDBJTPQWAK-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.44
Rot. Bonds9

About 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 71114717) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID71114717
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)CC1CC(n2nnc(C(CC(=O)O)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C22H35N3O4/c1-13(2)8-14-9-17(10-14)25-21(15-6-7-15)20(23-24-25)16(11-18(26)27)12-19(28)29-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,26,27)
InChIKeyVDEGMDBJTPQWAK-UHFFFAOYSA-N
XLogP4.44
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 71114717) is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)CC1CC(n2nnc(C(CC(=O)O)CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is VDEGMDBJTPQWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-13(2)8-14-9-17(10-14)25-21(15-6-7-15)20(23-24-25)16(11-18(26)27)12-19(28)29-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,26,27).
What are the key properties of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 405.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 71114717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).