(2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid

C33H39F3N2O4 — CID 58353811

About (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid

(2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid (PubChem CID 58353811) has the molecular formula C33H39F3N2O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid
• PubChem CID: 58353811
• Molecular Formula: C33H39F3N2O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid
• SMILES: C[C@H](CCC(=O)c1ccc(CCN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1)C(=O)O
• InChI: InChI=1S/C33H39F3N2O4/c1-21(30(41)42)8-13-27(39)23-11-9-22(10-12-23)16-19-38-29(40)28(24-6-5-7-26(20-24)33(34,35)36)37-32(38)17-14-25(15-18-32)31(2,3)4/h5-7,9-12,20-21,25H,8,13-19H2,1-4H3,(H,41,42)/t21-,25?,32?/m1/s1
• InChIKey: PLRXBLRFMJOFNB-WFMFDBMNSA-N
• XLogP: 7.20
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid (CID 58353811) is (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid is C[C@H](CCC(=O)c1ccc(CCN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1)C(=O)O.

What is the InChIKey of (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid?

The InChIKey is PLRXBLRFMJOFNB-WFMFDBMNSA-N. The full InChI is InChI=1S/C33H39F3N2O4/c1-21(30(41)42)8-13-27(39)23-11-9-22(10-12-23)16-19-38-29(40)28(24-6-5-7-26(20-24)33(34,35)36)37-32(38)17-14-25(15-18-32)31(2,3)4/h5-7,9-12,20-21,25H,8,13-19H2,1-4H3,(H,41,42)/t21-,25?,32?/m1/s1.

What are the key properties of (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid?

(2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid has a molecular weight of 584.68 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 58353811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).