tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C36H43F3N6O8S — CID 90224868

About tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 90224868) has the molecular formula C36H43F3N6O8S and a molecular weight of 776.84 g/mol. Its IUPAC name is tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 90224868
• Molecular Formula: C36H43F3N6O8S
• Molecular Weight: 776.84 g/mol
• Exact Mass: 776.28
• IUPAC Name: tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• SMILES: Cc1cc(N2C(=O)NC(=O)C23CCN(C(=O)OC(C)(C)C)CC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
• InChI: InChI=1S/C36H43F3N6O8S/c1-22-20-25(45-31(48)41-30(47)35(45)13-15-43(16-14-35)32(49)53-33(3,4)5)21-23(2)27(22)10-19-54(50,51)44-17-11-34(12-18-44)29(46)40-28(42-34)24-6-8-26(9-7-24)52-36(37,38)39/h6-9,20-21H,10-19H2,1-5H3,(H,40,42,46)(H,41,47,48)
• InChIKey: GKNNZGQYASDADH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 167.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.84
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 90224868) is tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is Cc1cc(N2C(=O)NC(=O)C23CCN(C(=O)OC(C)(C)C)CC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O.

What is the InChIKey of tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

The InChIKey is GKNNZGQYASDADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N6O8S/c1-22-20-25(45-31(48)41-30(47)35(45)13-15-43(16-14-35)32(49)53-33(3,4)5)21-23(2)27(22)10-19-54(50,51)44-17-11-34(12-18-44)29(46)40-28(42-34)24-6-8-26(9-7-24)52-36(37,38)39/h6-9,20-21H,10-19H2,1-5H3,(H,40,42,46)(H,41,47,48).

What are the key properties of tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?

tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 776.84 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 90224868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).