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

C30H38FN3O4 — CID 10029753

IUPAC3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(Cc1cccc(F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H38FN3O4/c1-29(2,3)24-11-14-30(15-12-24)20-33(18-22-5-4-6-25(31)17-22)28(38)34(30)19-21-7-9-23(10-8-21)27(37)32-16-13-26(35)36/h4-10,17,24H,11-16,18-20H2,1-3H3,(H,32,37)(H,35,36)
InChIKeySELWKOHACFKFIW-UHFFFAOYSA-N
MW523.65 g/mol
LogP5.44
Rot. Bonds8

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

3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10029753) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10029753
Molecular FormulaC30H38FN3O4
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(Cc1cccc(F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H38FN3O4/c1-29(2,3)24-11-14-30(15-12-24)20-33(18-22-5-4-6-25(31)17-22)28(38)34(30)19-21-7-9-23(10-8-21)27(37)32-16-13-26(35)36/h4-10,17,24H,11-16,18-20H2,1-3H3,(H,32,37)(H,35,36)
InChIKeySELWKOHACFKFIW-UHFFFAOYSA-N
XLogP5.44
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10029753) is 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)CN(Cc1cccc(F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SELWKOHACFKFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O4/c1-29(2,3)24-11-14-30(15-12-24)20-33(18-22-5-4-6-25(31)17-22)28(38)34(30)19-21-7-9-23(10-8-21)27(37)32-16-13-26(35)36/h4-10,17,24H,11-16,18-20H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 523.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-tert-butyl-3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10029753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).