3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

C29H33ClFN3O4 — CID 58353783

IUPAC3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H33ClFN3O4/c1-18(2)20-7-11-29(12-8-20)33-26(22-15-23(30)17-24(31)16-22)28(38)34(29)14-10-19-3-5-21(6-4-19)27(37)32-13-9-25(35)36/h3-6,15-18,20H,7-14H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyOAMNYRUSUWRAOO-UHFFFAOYSA-N
MW542.05 g/mol
LogP5.10
Rot. Bonds9

About 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58353783) has the molecular formula C29H33ClFN3O4 and a molecular weight of 542.05 g/mol. Its IUPAC name is 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID58353783
Molecular FormulaC29H33ClFN3O4
Molecular Weight542.05 g/mol
Exact Mass541.21
IUPAC Name3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H33ClFN3O4/c1-18(2)20-7-11-29(12-8-20)33-26(22-15-23(30)17-24(31)16-22)28(38)34(29)14-10-19-3-5-21(6-4-19)27(37)32-13-9-25(35)36/h3-6,15-18,20H,7-14H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyOAMNYRUSUWRAOO-UHFFFAOYSA-N
XLogP5.10
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58353783) is 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is CC(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is OAMNYRUSUWRAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O4/c1-18(2)20-7-11-29(12-8-20)33-26(22-15-23(30)17-24(31)16-22)28(38)34(29)14-10-19-3-5-21(6-4-19)27(37)32-13-9-25(35)36/h3-6,15-18,20H,7-14H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 542.05 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).