3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid

C32H38F3N3O5 — CID 58353441

IUPAC3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
SMILESCC(O)(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C32H38F3N3O5/c1-29(2,3)22-12-15-31(16-13-22)37-26(21-6-5-7-24(18-21)32(33,34)35)28(42)38(31)19-30(4,43)23-10-8-20(9-11-23)27(41)36-17-14-25(39)40/h5-11,18,22,43H,12-17,19H2,1-4H3,(H,36,41)(H,39,40)
InChIKeyXTAQIHYWANYTBC-UHFFFAOYSA-N
MW601.67 g/mol
LogP5.38
Rot. Bonds8

About 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 58353441) has the molecular formula C32H38F3N3O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
PubChem CID58353441
Molecular FormulaC32H38F3N3O5
Molecular Weight601.67 g/mol
Exact Mass601.28
IUPAC Name3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
SMILESCC(O)(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C32H38F3N3O5/c1-29(2,3)22-12-15-31(16-13-22)37-26(21-6-5-7-24(18-21)32(33,34)35)28(42)38(31)19-30(4,43)23-10-8-20(9-11-23)27(41)36-17-14-25(39)40/h5-11,18,22,43H,12-17,19H2,1-4H3,(H,36,41)(H,39,40)
InChIKeyXTAQIHYWANYTBC-UHFFFAOYSA-N
XLogP5.38
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid (CID 58353441) is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid is CC(O)(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is XTAQIHYWANYTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O5/c1-29(2,3)22-12-15-31(16-13-22)37-26(21-6-5-7-24(18-21)32(33,34)35)28(42)38(31)19-30(4,43)23-10-8-20(9-11-23)27(41)36-17-14-25(39)40/h5-11,18,22,43H,12-17,19H2,1-4H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 601.67 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).