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

C29H36BrN3O4 — CID 10460660

IUPAC3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H36BrN3O4/c1-28(2,3)22-12-15-29(16-13-22)19-32(24-10-8-23(30)9-11-24)27(37)33(29)18-20-4-6-21(7-5-20)26(36)31-17-14-25(34)35/h4-11,22H,12-19H2,1-3H3,(H,31,36)(H,34,35)
InChIKeyNTKGSJPBMBXPJU-UHFFFAOYSA-N
MW570.53 g/mol
LogP6.07
Rot. Bonds7

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

3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10460660) has the molecular formula C29H36BrN3O4 and a molecular weight of 570.53 g/mol. Its IUPAC name is 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10460660
Molecular FormulaC29H36BrN3O4
Molecular Weight570.53 g/mol
Exact Mass569.19
IUPAC Name3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H36BrN3O4/c1-28(2,3)22-12-15-29(16-13-22)19-32(24-10-8-23(30)9-11-24)27(37)33(29)18-20-4-6-21(7-5-20)26(36)31-17-14-25(34)35/h4-11,22H,12-19H2,1-3H3,(H,31,36)(H,34,35)
InChIKeyNTKGSJPBMBXPJU-UHFFFAOYSA-N
XLogP6.07
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369631
3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653107
3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10393857
3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid
CID 10414034
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353448
3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
CID 158996570
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353027
N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene
CID 142904871
3-[[4-[3-(4-tert-butylcyclohexyl)-1-(3-fluorophenyl)-2-oxoimidazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482745
3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 142904929
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide
CID 90813263

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10460660) is 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is NTKGSJPBMBXPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O4/c1-28(2,3)22-12-15-29(16-13-22)19-32(24-10-8-23(30)9-11-24)27(37)33(29)18-20-4-6-21(7-5-20)26(36)31-17-14-25(34)35/h4-11,22H,12-19H2,1-3H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 570.53 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10460660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).