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

C31H36F3N3O4 — CID 58353695

IUPAC3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H36F3N3O4/c1-19(20-5-7-22(8-6-20)27(40)35-18-15-25(38)39)37-28(41)26(21-9-11-24(12-10-21)31(32,33)34)36-30(37)16-13-23(14-17-30)29(2,3)4/h5-12,19,23H,13-18H2,1-4H3,(H,35,40)(H,38,39)/t19-,23?,30?/m1/s1
InChIKeyCRQFAPRJNPZKRA-FVXHTOHKSA-N
MW571.64 g/mol
LogP6.24
Rot. Bonds7

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

3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58353695) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID58353695
Molecular FormulaC31H36F3N3O4
Molecular Weight571.64 g/mol
Exact Mass571.27
IUPAC Name3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H36F3N3O4/c1-19(20-5-7-22(8-6-20)27(40)35-18-15-25(38)39)37-28(41)26(21-9-11-24(12-10-21)31(32,33)34)36-30(37)16-13-23(14-17-30)29(2,3)4/h5-12,19,23H,13-18H2,1-4H3,(H,35,40)(H,38,39)/t19-,23?,30?/m1/s1
InChIKeyCRQFAPRJNPZKRA-FVXHTOHKSA-N
XLogP6.24
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Spiroimidazolone derivative 3
CID 53377590
Spiroimidazolone derivative 7
CID 53467170
3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53469628
3-[[4-[(1R)-1-[8-tert-butyl-2-(2-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352762
3-[[4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)ethyl]benzoyl]amino]propanoic acid
CID 58352834
3-[[4-[[8-Tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
CID 58352836
3-[[4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352858
3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352863
3-[[4-[1-[8-Tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propan-2-yl]benzoyl]amino]propanoic acid
CID 58352868
3-[[4-[(1R)-1-[8-tert-butyl-2-(3-cyclopropylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352925
3-[[4-[2-[8-Tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352935
3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352940

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58353695) is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is CRQFAPRJNPZKRA-FVXHTOHKSA-N. The full InChI is InChI=1S/C31H36F3N3O4/c1-19(20-5-7-22(8-6-20)27(40)35-18-15-25(38)39)37-28(41)26(21-9-11-24(12-10-21)31(32,33)34)36-30(37)16-13-23(14-17-30)29(2,3)4/h5-12,19,23H,13-18H2,1-4H3,(H,35,40)(H,38,39)/t19-,23?,30?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 571.64 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).