magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide

C93H111F9IMgN7O13 — CID 158592357

About magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide

magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide (PubChem CID 158592357) has the molecular formula C93H111F9IMgN7O13 and a molecular weight of 1857.14 g/mol. Its IUPAC name is magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide.

Molecular Properties

• Compound Name: magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide
• PubChem CID: 158592357
• Molecular Formula: C93H111F9IMgN7O13
• Molecular Weight: 1857.14 g/mol
• Exact Mass: 1855.70
• IUPAC Name: magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide
• SMILES: C.CC(O)(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1.COC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(C)(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.[CH3-].[I-].[Mg+2]
• InChI: InChI=1S/C32H38F3N3O5.C30H35F3N2O4.C29H31F3N2O4.CH4.CH3.HI.Mg/c1-29(2,3)22-12-15-31(16-13-22)37-26(21-6-5-7-24(18-21)32(33,34)35)28(42)38(31)19-30(4,43)23-10-8-20(9-11-23)27(41)36-17-14-25(39)40;1-27(2,3)21-13-15-29(16-14-21)34-24(20-7-6-8-23(17-20)30(31,32)33)25(36)35(29)18-28(4,38)22-11-9-19(10-12-22)26(37)39-5;1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;;;;/h5-11,18,22,43H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);6-12,17,21,38H,13-16,18H2,1-5H3;5-11,16,21H,12-15,17H2,1-4H3;1H4;1H3;1H;/q;;;;-1;;+2/p-1
• InChIKey: AAVLSFZBMBWPHZ-UHFFFAOYSA-M
• XLogP: 14.99
• TPSA: 274.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.14
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide?

The IUPAC name of magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide (CID 158592357) is magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide.

What is the SMILES notation for magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide?

The canonical SMILES for magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide is C.CC(O)(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1.COC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(C)(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.[CH3-].[I-].[Mg+2].

What is the InChIKey of magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide?

The InChIKey is AAVLSFZBMBWPHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38F3N3O5.C30H35F3N2O4.C29H31F3N2O4.CH4.CH3.HI.Mg/c1-29(2,3)22-12-15-31(16-13-22)37-26(21-6-5-7-24(18-21)32(33,34)35)28(42)38(31)19-30(4,43)23-10-8-20(9-11-23)27(41)36-17-14-25(39)40;1-27(2,3)21-13-15-29(16-14-21)34-24(20-7-6-8-23(17-20)30(31,32)33)25(36)35(29)18-28(4,38)22-11-9-19(10-12-22)26(37)39-5;1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;;;;/h5-11,18,22,43H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);6-12,17,21,38H,13-16,18H2,1-5H3;5-11,16,21H,12-15,17H2,1-4H3;1H4;1H3;1H;/q;;;;-1;;+2/p-1.

What are the key properties of magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide?

magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide has a molecular weight of 1857.14 g/mol, XLogP of 14.99, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid;carbanide;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]benzoate;methyl 4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoate;iodide is sourced from PubChem (CID 158592357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).