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

C63H77F6N5O9 — CID 161386794

IUPAC3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate
SMILESC.COC(=O)c1ccc(C(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)OC)cc1.COC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C32H38F3N3O5.C30H35F3N2O4.CH4/c1-30(2,3)23-12-15-31(16-13-23)37-27(22-6-5-7-24(18-22)32(33,34)35)29(42)38(31)19-25(43-4)20-8-10-21(11-9-20)28(41)36-17-14-26(39)40;1-28(2,3)22-13-15-29(16-14-22)34-25(21-7-6-8-23(17-21)30(31,32)33)26(36)35(29)18-24(38-4)19-9-11-20(12-10-19)27(37)39-5;/h5-11,18,23,25H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);6-12,17,22,24H,13-16,18H2,1-5H3;1H4
InChIKeyVSLMUYXYFURORK-UHFFFAOYSA-N
MW1162.32 g/mol
LogP12.94
Rot. Bonds15

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

3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate (PubChem CID 161386794) has the molecular formula C63H77F6N5O9 and a molecular weight of 1162.32 g/mol. Its IUPAC name is 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate.

Molecular Properties

Compound Name3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate
PubChem CID161386794
Molecular FormulaC63H77F6N5O9
Molecular Weight1162.32 g/mol
Exact Mass1161.56
IUPAC Name3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate
SMILESC.COC(=O)c1ccc(C(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)OC)cc1.COC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C32H38F3N3O5.C30H35F3N2O4.CH4/c1-30(2,3)23-12-15-31(16-13-23)37-27(22-6-5-7-24(18-22)32(33,34)35)29(42)38(31)19-25(43-4)20-8-10-21(11-9-20)28(41)36-17-14-26(39)40;1-28(2,3)22-13-15-29(16-14-22)34-25(21-7-6-8-23(17-21)30(31,32)33)26(36)35(29)18-24(38-4)19-9-11-20(12-10-19)27(37)39-5;/h5-11,18,23,25H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);6-12,17,22,24H,13-16,18H2,1-5H3;1H4
InChIKeyVSLMUYXYFURORK-UHFFFAOYSA-N
XLogP12.94
TPSA176.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.32
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate?
The IUPAC name of 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate (CID 161386794) is 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate.
What is the SMILES notation for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate?
The canonical SMILES for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate is C.COC(=O)c1ccc(C(CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)OC)cc1.COC(CN1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate?
The InChIKey is VSLMUYXYFURORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O5.C30H35F3N2O4.CH4/c1-30(2,3)23-12-15-31(16-13-23)37-27(22-6-5-7-24(18-22)32(33,34)35)29(42)38(31)19-25(43-4)20-8-10-21(11-9-20)28(41)36-17-14-26(39)40;1-28(2,3)22-13-15-29(16-14-22)34-25(21-7-6-8-23(17-21)30(31,32)33)26(36)35(29)18-24(38-4)19-9-11-20(12-10-19)27(37)39-5;/h5-11,18,23,25H,12-17,19H2,1-4H3,(H,36,41)(H,39,40);6-12,17,22,24H,13-16,18H2,1-5H3;1H4.
What are the key properties of 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate?
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate has a molecular weight of 1162.32 g/mol, XLogP of 12.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoyl]amino]propanoic acid;methane;methyl 4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-1-methoxyethyl]benzoate is sourced from PubChem (CID 161386794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).