3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

C36H39N3O3S — CID 22496412

IUPAC3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)n2)cc1
InChIInChI=1S/C36H39N3O3S/c1-36(2,3)30-17-13-28(14-18-30)32-24-43-35(38-32)39(31-19-15-27(16-20-31)26-7-5-4-6-8-26)23-25-9-11-29(12-10-25)34(42)37-22-21-33(40)41/h7,9-20,24H,4-6,8,21-23H2,1-3H3,(H,37,42)(H,40,41)
InChIKeyWPHHXNCBGPKNOY-UHFFFAOYSA-N
MW593.79 g/mol
LogP8.61
Rot. Bonds10

About 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496412) has the molecular formula C36H39N3O3S and a molecular weight of 593.79 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496412
Molecular FormulaC36H39N3O3S
Molecular Weight593.79 g/mol
Exact Mass593.27
IUPAC Name3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)n2)cc1
InChIInChI=1S/C36H39N3O3S/c1-36(2,3)30-17-13-28(14-18-30)32-24-43-35(38-32)39(31-19-15-27(16-20-31)26-7-5-4-6-8-26)23-25-9-11-29(12-10-25)34(42)37-22-21-33(40)41/h7,9-20,24H,4-6,8,21-23H2,1-3H3,(H,37,42)(H,40,41)
InChIKeyWPHHXNCBGPKNOY-UHFFFAOYSA-N
XLogP8.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (CID 22496412) is 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)n2)cc1.
What is the InChIKey of 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is WPHHXNCBGPKNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3S/c1-36(2,3)30-17-13-28(14-18-30)32-24-43-35(38-32)39(31-19-15-27(16-20-31)26-7-5-4-6-8-26)23-25-9-11-29(12-10-25)34(42)37-22-21-33(40)41/h7,9-20,24H,4-6,8,21-23H2,1-3H3,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 593.79 g/mol, XLogP of 8.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).