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

C31H36F3N3O6 — CID 10393857

IUPAC3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C31H36F3N3O6/c1-29(2,3)22-12-15-30(16-13-22)18-25(38)37(23-8-10-24(11-9-23)43-31(32,33)34)28(42)36(30)19-20-4-6-21(7-5-20)27(41)35-17-14-26(39)40/h4-11,22H,12-19H2,1-3H3,(H,35,41)(H,39,40)
InChIKeySZVNRFIDUGNUEK-UHFFFAOYSA-N
MW603.64 g/mol
LogP6.12
Rot. Bonds8

About 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

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 (PubChem CID 10393857) has the molecular formula C31H36F3N3O6 and a molecular weight of 603.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10393857
Molecular FormulaC31H36F3N3O6
Molecular Weight603.64 g/mol
Exact Mass603.26
IUPAC Name3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C31H36F3N3O6/c1-29(2,3)22-12-15-30(16-13-22)18-25(38)37(23-8-10-24(11-9-23)43-31(32,33)34)28(42)36(30)19-20-4-6-21(7-5-20)27(41)35-17-14-26(39)40/h4-11,22H,12-19H2,1-3H3,(H,35,41)(H,39,40)
InChIKeySZVNRFIDUGNUEK-UHFFFAOYSA-N
XLogP6.12
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid
CID 10414034
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-[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
3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482965
4-[[8-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]dec-6-en-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 162599414
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is SZVNRFIDUGNUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O6/c1-29(2,3)22-12-15-30(16-13-22)18-25(38)37(23-8-10-24(11-9-23)43-31(32,33)34)28(42)36(30)19-20-4-6-21(7-5-20)27(41)35-17-14-26(39)40/h4-11,22H,12-19H2,1-3H3,(H,35,41)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 603.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10393857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).