3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid

C29H36FN3O4 — CID 58653098

IUPAC3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)C1CCC2(CC1)CN(Cc1cccc(F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H36FN3O4/c1-20(2)23-10-13-29(14-11-23)19-32(17-22-4-3-5-25(30)16-22)28(37)33(29)18-21-6-8-24(9-7-21)27(36)31-15-12-26(34)35/h3-9,16,20,23H,10-15,17-19H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyPMAQUAKYEIPUSP-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.05
Rot. Bonds9

About 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 58653098) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID58653098
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)C1CCC2(CC1)CN(Cc1cccc(F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H36FN3O4/c1-20(2)23-10-13-29(14-11-23)19-32(17-22-4-3-5-25(30)16-22)28(37)33(29)18-21-6-8-24(9-7-21)27(36)31-15-12-26(34)35/h3-9,16,20,23H,10-15,17-19H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyPMAQUAKYEIPUSP-UHFFFAOYSA-N
XLogP5.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (CID 58653098) is 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)C1CCC2(CC1)CN(Cc1cccc(F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PMAQUAKYEIPUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-20(2)23-10-13-29(14-11-23)19-32(17-22-4-3-5-25(30)16-22)28(37)33(29)18-21-6-8-24(9-7-21)27(36)31-15-12-26(34)35/h3-9,16,20,23H,10-15,17-19H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-[(3-fluorophenyl)methyl]-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58653098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).