3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C31H41N3O6S — CID 10231994

IUPAC3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)c1
InChIInChI=1S/C31H41N3O6S/c1-41(39,40)28-9-5-8-26(20-28)33-31(38)34(27-16-14-24(15-17-27)23-6-3-2-4-7-23)21-22-10-12-25(13-11-22)30(37)32-19-18-29(35)36/h5,8-13,20,23-24,27H,2-4,6-7,14-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyKQSOGRHAKXOLBA-UHFFFAOYSA-N
MW583.75 g/mol
LogP5.47
Rot. Bonds10

About 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10231994) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID10231994
Molecular FormulaC31H41N3O6S
Molecular Weight583.75 g/mol
Exact Mass583.27
IUPAC Name3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)c1
InChIInChI=1S/C31H41N3O6S/c1-41(39,40)28-9-5-8-26(20-28)33-31(38)34(27-16-14-24(15-17-27)23-6-3-2-4-7-23)21-22-10-12-25(13-11-22)30(37)32-19-18-29(35)36/h5,8-13,20,23-24,27H,2-4,6-7,14-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyKQSOGRHAKXOLBA-UHFFFAOYSA-N
XLogP5.47
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[(4-cyclohexylcyclohexyl)-[[4-methyl-3-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 67487597
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032290
methyl 4-[[(3-methylsulfanylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate;methyl 4-[[(3-methylsulfonylphenyl)carbamoyl-spiro[5.5]undecan-3-ylamino]methyl]benzoate
CID 158457902
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
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-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
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-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742280
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 10231994) is 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C3CCCCC3)CC2)c1.
What is the InChIKey of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is KQSOGRHAKXOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-41(39,40)28-9-5-8-26(20-28)33-31(38)34(27-16-14-24(15-17-27)23-6-3-2-4-7-23)21-22-10-12-25(13-11-22)30(37)32-19-18-29(35)36/h5,8-13,20,23-24,27H,2-4,6-7,14-19,21H2,1H3,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 583.75 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-cyclohexylcyclohexyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10231994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).