4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C25H39NO5 — CID 71114723

IUPAC4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC(C)(C)CC1CC(c2onc(C(CCC(=O)O)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C25H39NO5/c1-24(2,3)14-15-11-18(12-15)23-21(16-7-8-16)22(26-31-23)17(9-10-19(27)28)13-20(29)30-25(4,5)6/h15-18H,7-14H2,1-6H3,(H,27,28)
InChIKeySYSYPURVIFJXKP-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.16
Rot. Bonds9

About 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 71114723) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID71114723
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC(C)(C)CC1CC(c2onc(C(CCC(=O)O)CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C25H39NO5/c1-24(2,3)14-15-11-18(12-15)23-21(16-7-8-16)22(26-31-23)17(9-10-19(27)28)13-20(29)30-25(4,5)6/h15-18H,7-14H2,1-6H3,(H,27,28)
InChIKeySYSYPURVIFJXKP-UHFFFAOYSA-N
XLogP6.16
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 71114723) is 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is CC(C)(C)CC1CC(c2onc(C(CCC(=O)O)CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is SYSYPURVIFJXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-24(2,3)14-15-11-18(12-15)23-21(16-7-8-16)22(26-31-23)17(9-10-19(27)28)13-20(29)30-25(4,5)6/h15-18H,7-14H2,1-6H3,(H,27,28).
What are the key properties of 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 433.59 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 71114723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).