3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

C38H41N3O6S — CID 20742280

IUPAC3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C38H41N3O6S/c1-41(33-12-6-3-7-13-33)48(46,47)34-14-8-11-32(26-34)40-38(45)35(30-21-19-29(20-22-30)28-9-4-2-5-10-28)25-27-15-17-31(18-16-27)37(44)39-24-23-36(42)43/h3,6-8,11-22,26,28,35H,2,4-5,9-10,23-25H2,1H3,(H,39,44)(H,40,45)(H,42,43)
InChIKeyWTCVGUJPJLRGHS-UHFFFAOYSA-N
MW667.83 g/mol
LogP6.73
Rot. Bonds13

About 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742280) has the molecular formula C38H41N3O6S and a molecular weight of 667.83 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742280
Molecular FormulaC38H41N3O6S
Molecular Weight667.83 g/mol
Exact Mass667.27
IUPAC Name3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C38H41N3O6S/c1-41(33-12-6-3-7-13-33)48(46,47)34-14-8-11-32(26-34)40-38(45)35(30-21-19-29(20-22-30)28-9-4-2-5-10-28)25-27-15-17-31(18-16-27)37(44)39-24-23-36(42)43/h3,6-8,11-22,26,28,35H,2,4-5,9-10,23-25H2,1H3,(H,39,44)(H,40,45)(H,42,43)
InChIKeyWTCVGUJPJLRGHS-UHFFFAOYSA-N
XLogP6.73
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742165
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 87417368
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742261
3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 68908696
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 158628426
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742280) is 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is WTCVGUJPJLRGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O6S/c1-41(33-12-6-3-7-13-33)48(46,47)34-14-8-11-32(26-34)40-38(45)35(30-21-19-29(20-22-30)28-9-4-2-5-10-28)25-27-15-17-31(18-16-27)37(44)39-24-23-36(42)43/h3,6-8,11-22,26,28,35H,2,4-5,9-10,23-25H2,1H3,(H,39,44)(H,40,45)(H,42,43).
What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 667.83 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).