3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid

C28H36F3N3O5S2 — CID 68909087

IUPAC3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C28H36F3N3O5S2/c1-27(2,3)20-8-4-18(5-9-20)25(19-6-14-23(15-7-19)41(38,39)32-17-16-24(35)36)34-26(37)33-21-10-12-22(13-11-21)40-28(29,30)31/h6-7,10-15,18,20,25,32H,4-5,8-9,16-17H2,1-3H3,(H,35,36)(H2,33,34,37)
InChIKeyQLNAGCDLWSZNDU-UHFFFAOYSA-N
MW615.74 g/mol
LogP6.77
Rot. Bonds10

About 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid

3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 68909087) has the molecular formula C28H36F3N3O5S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
PubChem CID68909087
Molecular FormulaC28H36F3N3O5S2
Molecular Weight615.74 g/mol
Exact Mass615.20
IUPAC Name3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C28H36F3N3O5S2/c1-27(2,3)20-8-4-18(5-9-20)25(19-6-14-23(15-7-19)41(38,39)32-17-16-24(35)36)34-26(37)33-21-10-12-22(13-11-21)40-28(29,30)31/h6-7,10-15,18,20,25,32H,4-5,8-9,16-17H2,1-3H3,(H,35,36)(H2,33,34,37)
InChIKeyQLNAGCDLWSZNDU-UHFFFAOYSA-N
XLogP6.77
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 22501760
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
3-(benzenesulfonamido)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 46539927
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501962
N-[2-(ethylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973962
2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
CID 86595327
N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119965107
3-[[4-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]sulfonylamino]propanoic acid
CID 42931166
N-[4-[[3-[(4-propan-2-ylphenyl)sulfonylamino]propanoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 24682845

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid (CID 68909087) is 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid is CC(C)(C)C1CCC(C(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is QLNAGCDLWSZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O5S2/c1-27(2,3)20-8-4-18(5-9-20)25(19-6-14-23(15-7-19)41(38,39)32-17-16-24(35)36)34-26(37)33-21-10-12-22(13-11-21)40-28(29,30)31/h6-7,10-15,18,20,25,32H,4-5,8-9,16-17H2,1-3H3,(H,35,36)(H2,33,34,37).
What are the key properties of 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid?
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 615.74 g/mol, XLogP of 6.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 68909087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).