3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

C28H31ClFN3O4 — CID 143970955

IUPAC3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCCC1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2C(C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H31ClFN3O4/c1-3-18-10-13-28(14-11-18)32-25(21-8-9-23(30)22(29)16-21)27(37)33(28)17(2)19-4-6-20(7-5-19)26(36)31-15-12-24(34)35/h4-9,16-18H,3,10-15H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyKSWPBFRXRHMSDC-UHFFFAOYSA-N
MW528.02 g/mol
LogP5.37
Rot. Bonds8

About 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 143970955) has the molecular formula C28H31ClFN3O4 and a molecular weight of 528.02 g/mol. Its IUPAC name is 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID143970955
Molecular FormulaC28H31ClFN3O4
Molecular Weight528.02 g/mol
Exact Mass527.20
IUPAC Name3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCCC1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2C(C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H31ClFN3O4/c1-3-18-10-13-28(14-11-18)32-25(21-8-9-23(30)22(29)16-21)27(37)33(28)17(2)19-4-6-20(7-5-19)26(36)31-15-12-24(34)35/h4-9,16-18H,3,10-15H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyKSWPBFRXRHMSDC-UHFFFAOYSA-N
XLogP5.37
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(1R)-1-[2-(5-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353425
3-[[4-[(1R)-1-[2-(3-chloro-2-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352795
3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 70900237
3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352976
3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53468464
3-[[4-[1-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 70900564
3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 45380441
3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58352975
3-[[4-[1-[8-tert-butyl-2-(4-chloro-3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 70900240
3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 70900222
3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352845
3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 76730195

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 143970955) is 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is CCC1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2C(C)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is KSWPBFRXRHMSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O4/c1-3-18-10-13-28(14-11-18)32-25(21-8-9-23(30)22(29)16-21)27(37)33(28)17(2)19-4-6-20(7-5-19)26(36)31-15-12-24(34)35/h4-9,16-18H,3,10-15H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 528.02 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-(3-chloro-4-fluorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143970955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).