[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate

C32H37F3N4O8S — CID 66817284

IUPAC[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate
SMILESCC(=O)OC[C@H](CN(C(C)=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)cc2)NC3=O)c(C)c1)OC(C)=O
InChIInChI=1S/C32H37F3N4O8S/c1-20-17-27(39(21(2)40)18-28(47-23(4)42)19-46-22(3)41)10-7-24(20)11-16-48(44,45)38-14-12-31(13-15-38)30(43)36-29(37-31)25-5-8-26(9-6-25)32(33,34)35/h5-10,17,28H,11-16,18-19H2,1-4H3,(H,36,37,43)/t28-/m0/s1
InChIKeyUGIBJBNGPQPFQM-NDEPHWFRSA-N
MW694.73 g/mol
LogP3.15
Rot. Bonds11

About [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate

[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate (PubChem CID 66817284) has the molecular formula C32H37F3N4O8S and a molecular weight of 694.73 g/mol. Its IUPAC name is [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate
PubChem CID66817284
Molecular FormulaC32H37F3N4O8S
Molecular Weight694.73 g/mol
Exact Mass694.23
IUPAC Name[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate
SMILESCC(=O)OC[C@H](CN(C(C)=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)cc2)NC3=O)c(C)c1)OC(C)=O
InChIInChI=1S/C32H37F3N4O8S/c1-20-17-27(39(21(2)40)18-28(47-23(4)42)19-46-22(3)41)10-7-24(20)11-16-48(44,45)38-14-12-31(13-15-38)30(43)36-29(37-31)25-5-8-26(9-6-25)32(33,34)35/h5-10,17,28H,11-16,18-19H2,1-4H3,(H,36,37,43)/t28-/m0/s1
InChIKeyUGIBJBNGPQPFQM-NDEPHWFRSA-N
XLogP3.15
TPSA151.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate with MolForge

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Related Compounds

8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159031056
[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate
CID 87166444
1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea
CID 87166397
4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethyl-N-prop-2-enylbenzamide
CID 66818232
N-methyl-N-[2-methyl-3-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66817923
4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide
CID 66817796
8-[2-[4-[(2R)-2,3-dihydroxypropoxy]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815967
N-(2-hydroxyethyl)-N-[2-methyl-3-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66816117
4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 66816663
8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815869
8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159170183
5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 66816508

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate?
The IUPAC name of [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate (CID 66817284) is [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate.
What is the SMILES notation for [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate?
The canonical SMILES for [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate is CC(=O)OC[C@H](CN(C(C)=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(F)(F)F)cc2)NC3=O)c(C)c1)OC(C)=O.
What is the InChIKey of [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate?
The InChIKey is UGIBJBNGPQPFQM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37F3N4O8S/c1-20-17-27(39(21(2)40)18-28(47-23(4)42)19-46-22(3)41)10-7-24(20)11-16-48(44,45)38-14-12-31(13-15-38)30(43)36-29(37-31)25-5-8-26(9-6-25)32(33,34)35/h5-10,17,28H,11-16,18-19H2,1-4H3,(H,36,37,43)/t28-/m0/s1.
What are the key properties of [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate?
[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate has a molecular weight of 694.73 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate is sourced from PubChem (CID 66817284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).