3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid

C28H38N2O4 — CID 71135573

IUPAC3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(CC(=O)O)c2noc(C3CC(CCC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C28H38N2O4/c1-16(2)5-7-19-12-22(13-19)28-26(20-8-9-20)27(30-34-28)21(15-25(32)33)14-24(31)29-23-10-6-17(3)11-18(23)4/h6,10-11,16,19-22H,5,7-9,12-15H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyTZYRIUSBGLTXTI-UHFFFAOYSA-N
MW466.62 g/mol
LogP6.69
Rot. Bonds11

About 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid

3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid (PubChem CID 71135573) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
PubChem CID71135573
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(CC(=O)O)c2noc(C3CC(CCC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C28H38N2O4/c1-16(2)5-7-19-12-22(13-19)28-26(20-8-9-20)27(30-34-28)21(15-25(32)33)14-24(31)29-23-10-6-17(3)11-18(23)4/h6,10-11,16,19-22H,5,7-9,12-15H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyTZYRIUSBGLTXTI-UHFFFAOYSA-N
XLogP6.69
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid (CID 71135573) is 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid is Cc1ccc(NC(=O)CC(CC(=O)O)c2noc(C3CC(CCC(C)C)C3)c2C2CC2)c(C)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
The InChIKey is TZYRIUSBGLTXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-16(2)5-7-19-12-22(13-19)28-26(20-8-9-20)27(30-34-28)21(15-25(32)33)14-24(31)29-23-10-6-17(3)11-18(23)4/h6,10-11,16,19-22H,5,7-9,12-15H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid?
3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid has a molecular weight of 466.62 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(3-methylbutyl)cyclobutyl]-1,2-oxazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 71135573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).