3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid

C34H39F3N2O4S — CID 20742345

IUPAC3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C34H39F3N2O4S/c1-33(2,3)26-10-8-22(9-11-26)29(16-21-4-6-23(7-5-21)31(42)38-14-12-30(40)41)32(43)39-28-18-25(24-13-15-44-20-24)17-27(19-28)34(35,36)37/h4-7,13,15,17-20,22,26,29H,8-12,14,16H2,1-3H3,(H,38,42)(H,39,43)(H,40,41)
InChIKeyZEUWLOPBNJWHJP-UHFFFAOYSA-N
MW628.76 g/mol
LogP8.29
Rot. Bonds10

About 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742345) has the molecular formula C34H39F3N2O4S and a molecular weight of 628.76 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742345
Molecular FormulaC34H39F3N2O4S
Molecular Weight628.76 g/mol
Exact Mass628.26
IUPAC Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C34H39F3N2O4S/c1-33(2,3)26-10-8-22(9-11-26)29(16-21-4-6-23(7-5-21)31(42)38-14-12-30(40)41)32(43)39-28-18-25(24-13-15-44-20-24)17-27(19-28)34(35,36)37/h4-7,13,15,17-20,22,26,29H,8-12,14,16H2,1-3H3,(H,38,42)(H,39,43)(H,40,41)
InChIKeyZEUWLOPBNJWHJP-UHFFFAOYSA-N
XLogP8.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742121
3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742232
3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid
CID 20742447
4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 163601745
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58353564
methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate
CID 67486134
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353448
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid (CID 20742345) is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(-c3ccsc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is ZEUWLOPBNJWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N2O4S/c1-33(2,3)26-10-8-22(9-11-26)29(16-21-4-6-23(7-5-21)31(42)38-14-12-30(40)41)32(43)39-28-18-25(24-13-15-44-20-24)17-27(19-28)34(35,36)37/h4-7,13,15,17-20,22,26,29H,8-12,14,16H2,1-3H3,(H,38,42)(H,39,43)(H,40,41).
What are the key properties of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 628.76 g/mol, XLogP of 8.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).