3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid

C30H32F3N3O7S — CID 68898185

IUPAC3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C(C(=O)O)C(C)(C)C)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H32F3N3O7S/c1-29(2,3)26(27(38)39)36(23-14-8-12-21(16-23)30(31,32)33)44(41,42)24-15-9-13-22(17-24)34-25(37)18-35(4)28(40)43-19-20-10-6-5-7-11-20/h5-17,26H,18-19H2,1-4H3,(H,34,37)(H,38,39)
InChIKeyHWMGFJJVZQSTDM-UHFFFAOYSA-N
MW635.66 g/mol
LogP5.61
Rot. Bonds10

About 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid

3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 68898185) has the molecular formula C30H32F3N3O7S and a molecular weight of 635.66 g/mol. Its IUPAC name is 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
PubChem CID68898185
Molecular FormulaC30H32F3N3O7S
Molecular Weight635.66 g/mol
Exact Mass635.19
IUPAC Name3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C(C(=O)O)C(C)(C)C)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H32F3N3O7S/c1-29(2,3)26(27(38)39)36(23-14-8-12-21(16-23)30(31,32)33)44(41,42)24-15-9-13-22(17-24)34-25(37)18-35(4)28(40)43-19-20-10-6-5-7-11-20/h5-17,26H,18-19H2,1-4H3,(H,34,37)(H,38,39)
InChIKeyHWMGFJJVZQSTDM-UHFFFAOYSA-N
XLogP5.61
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
CID 135177603
benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
CID 11527673
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2224754
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-[methylsulfonyl(2-phenylethyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7354154
2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid
CID 68899097
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1330301
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 1337269

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid (CID 68898185) is 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid is CN(CC(=O)Nc1cccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C(C(=O)O)C(C)(C)C)c1)C(=O)OCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is HWMGFJJVZQSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O7S/c1-29(2,3)26(27(38)39)36(23-14-8-12-21(16-23)30(31,32)33)44(41,42)24-15-9-13-22(17-24)34-25(37)18-35(4)28(40)43-19-20-10-6-5-7-11-20/h5-17,26H,18-19H2,1-4H3,(H,34,37)(H,38,39).
What are the key properties of 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid?
3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 635.66 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 68898185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).