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

C31H37ClFN3O4 — CID 76730195

IUPAC3-[[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
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CC(C)CC(C)C2
InChIInChI=1S/C31H37ClFN3O4/c1-4-5-6-26(21-7-9-22(10-8-21)29(39)34-14-13-27(37)38)36-30(40)28(23-11-12-25(33)24(32)16-23)35-31(36)17-19(2)15-20(3)18-31/h7-12,16,19-20,26H,4-6,13-15,17-18H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyMRTKCYSWYUOJQJ-UHFFFAOYSA-N
MW570.11 g/mol
LogP6.40
Rot. Bonds10

About 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

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 (PubChem CID 76730195) has the molecular formula C31H37ClFN3O4 and a molecular weight of 570.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID76730195
Molecular FormulaC31H37ClFN3O4
Molecular Weight570.11 g/mol
Exact Mass569.25
IUPAC Name3-[[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
SMILESCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CC(C)CC(C)C2
InChIInChI=1S/C31H37ClFN3O4/c1-4-5-6-26(21-7-9-22(10-8-21)29(39)34-14-13-27(37)38)36-30(40)28(23-11-12-25(33)24(32)16-23)35-31(36)17-19(2)15-20(3)18-31/h7-12,16,19-20,26H,4-6,13-15,17-18H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyMRTKCYSWYUOJQJ-UHFFFAOYSA-N
XLogP6.40
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

sodium 3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoate
CID 58352893
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-[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-[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-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 58353289
3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 58353532
3-[[4-[(1R)-1-[4-(3-chloro-4-fluorophenyl)-2-methyl-5-oxo-2-(3,4,4-trimethylhexyl)imidazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 70900336
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-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 58353541
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid
CID 76730276
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CC(C)CC(C)C2.
What is the InChIKey of 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?
The InChIKey is MRTKCYSWYUOJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O4/c1-4-5-6-26(21-7-9-22(10-8-21)29(39)34-14-13-27(37)38)36-30(40)28(23-11-12-25(33)24(32)16-23)35-31(36)17-19(2)15-20(3)18-31/h7-12,16,19-20,26H,4-6,13-15,17-18H2,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 570.11 g/mol, XLogP of 6.40, 10 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)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 76730195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).