3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

C28H30F3N3O4S2 — CID 22501860

IUPAC3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)s2)C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H30F3N3O4S2/c1-27(2,3)19-6-4-18(5-7-19)16-34(17-22-12-13-23(39-22)25(37)32-15-14-24(35)36)26(38)33-20-8-10-21(11-9-20)40-28(29,30)31/h4-13H,14-17H2,1-3H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyIHBYAFUYGGVTKW-UHFFFAOYSA-N
MW593.69 g/mol
LogP7.10
Rot. Bonds10

About 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 22501860) has the molecular formula C28H30F3N3O4S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID22501860
Molecular FormulaC28H30F3N3O4S2
Molecular Weight593.69 g/mol
Exact Mass593.16
IUPAC Name3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)s2)C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H30F3N3O4S2/c1-27(2,3)19-6-4-18(5-7-19)16-34(17-22-12-13-23(39-22)25(37)32-15-14-24(35)36)26(38)33-20-8-10-21(11-9-20)40-28(29,30)31/h4-13H,14-17H2,1-3H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyIHBYAFUYGGVTKW-UHFFFAOYSA-N
XLogP7.10
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid 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-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (CID 22501860) is 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)(C)c1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)s2)C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is IHBYAFUYGGVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4S2/c1-27(2,3)19-6-4-18(5-7-19)16-34(17-22-12-13-23(39-22)25(37)32-15-14-24(35)36)26(38)33-20-8-10-21(11-9-20)40-28(29,30)31/h4-13H,14-17H2,1-3H3,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 593.69 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22501860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).