3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C38H48N4O6S — CID 67487597

IUPAC3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccccc1NS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)ccc1C
InChIInChI=1S/C38H48N4O6S/c1-26-8-6-7-11-34(26)41-49(47,48)35-24-32(19-12-27(35)2)40-38(46)42(33-20-17-30(18-21-33)29-9-4-3-5-10-29)25-28-13-15-31(16-14-28)37(45)39-23-22-36(43)44/h6-8,11-16,19,24,29-30,33,41H,3-5,9-10,17-18,20-23,25H2,1-2H3,(H,39,45)(H,40,46)(H,43,44)
InChIKeyOXXQYEXYSGLWSS-UHFFFAOYSA-N
MW688.89 g/mol
LogP7.48
Rot. Bonds12

About 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67487597) has the molecular formula C38H48N4O6S and a molecular weight of 688.89 g/mol. Its IUPAC name is 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID67487597
Molecular FormulaC38H48N4O6S
Molecular Weight688.89 g/mol
Exact Mass688.33
IUPAC Name3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccccc1NS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)ccc1C
InChIInChI=1S/C38H48N4O6S/c1-26-8-6-7-11-34(26)41-49(47,48)35-24-32(19-12-27(35)2)40-38(46)42(33-20-17-30(18-21-33)29-9-4-3-5-10-29)25-28-13-15-31(16-14-28)37(45)39-23-22-36(43)44/h6-8,11-16,19,24,29-30,33,41H,3-5,9-10,17-18,20-23,25H2,1-2H3,(H,39,45)(H,40,46)(H,43,44)
InChIKeyOXXQYEXYSGLWSS-UHFFFAOYSA-N
XLogP7.48
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231994
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
N-cyclohexyl-N,4-dimethyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 92685908
3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032290
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
N-cyclopentyl-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 2223474
N-benzyl-N-cyclopropyl-3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 38252606
1-[[4-(benzenesulfonamido)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 67701164
N-[4-[[cycloheptyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]methyl]phenyl]benzamide
CID 67699000

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 67487597) is 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccccc1NS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)ccc1C.
What is the InChIKey of 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is OXXQYEXYSGLWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O6S/c1-26-8-6-7-11-34(26)41-49(47,48)35-24-32(19-12-27(35)2)40-38(46)42(33-20-17-30(18-21-33)29-9-4-3-5-10-29)25-28-13-15-31(16-14-28)37(45)39-23-22-36(43)44/h6-8,11-16,19,24,29-30,33,41H,3-5,9-10,17-18,20-23,25H2,1-2H3,(H,39,45)(H,40,46)(H,43,44).
What are the key properties of 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 688.89 g/mol, XLogP of 7.48, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).