3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C39H44N4O6S — CID 20636969

IUPAC3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCc1cccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C39H44N4O6S/c1-3-27-8-7-11-33(25-27)43-50(48,49)35-24-26(2)12-21-34(35)41-39(47)42-37(30-15-13-29(14-16-30)28-9-5-4-6-10-28)31-17-19-32(20-18-31)38(46)40-23-22-36(44)45/h7-8,11-21,24-25,28,37,43H,3-6,9-10,22-23H2,1-2H3,(H,40,46)(H,44,45)(H2,41,42,47)
InChIKeyAMGKWKNHFOTAGR-UHFFFAOYSA-N
MW696.87 g/mol
LogP7.52
Rot. Bonds13

About 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20636969) has the molecular formula C39H44N4O6S and a molecular weight of 696.87 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID20636969
Molecular FormulaC39H44N4O6S
Molecular Weight696.87 g/mol
Exact Mass696.30
IUPAC Name3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCc1cccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C39H44N4O6S/c1-3-27-8-7-11-33(25-27)43-50(48,49)35-24-26(2)12-21-34(35)41-39(47)42-37(30-15-13-29(14-16-30)28-9-5-4-6-10-28)31-17-19-32(20-18-31)38(46)40-23-22-36(44)45/h7-8,11-21,24-25,28,37,43H,3-6,9-10,22-23H2,1-2H3,(H,40,46)(H,44,45)(H2,41,42,47)
InChIKeyAMGKWKNHFOTAGR-UHFFFAOYSA-N
XLogP7.52
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636975
3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 68908696
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742280
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 20636969) is 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is CCc1cccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is AMGKWKNHFOTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O6S/c1-3-27-8-7-11-33(25-27)43-50(48,49)35-24-26(2)12-21-34(35)41-39(47)42-37(30-15-13-29(14-16-30)28-9-5-4-6-10-28)31-17-19-32(20-18-31)38(46)40-23-22-36(44)45/h7-8,11-21,24-25,28,37,43H,3-6,9-10,22-23H2,1-2H3,(H,40,46)(H,44,45)(H2,41,42,47).
What are the key properties of 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 696.87 g/mol, XLogP of 7.52, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20636969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).