3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid

C31H33Cl2N3O4 — CID 22502146

IUPAC3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H33Cl2N3O4/c32-26-15-6-20(18-27(26)33)19-35-31(40)36-29(23-9-7-22(8-10-23)21-4-2-1-3-5-21)24-11-13-25(14-12-24)30(39)34-17-16-28(37)38/h6-15,18,21,29H,1-5,16-17,19H2,(H,34,39)(H,37,38)(H2,35,36,40)
InChIKeyYTNNCTMSWLNFGQ-UHFFFAOYSA-N
MW582.53 g/mol
LogP6.83
Rot. Bonds10

About 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502146) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502146
Molecular FormulaC31H33Cl2N3O4
Molecular Weight582.53 g/mol
Exact Mass581.18
IUPAC Name3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H33Cl2N3O4/c32-26-15-6-20(18-27(26)33)19-35-31(40)36-29(23-9-7-22(8-10-23)21-4-2-1-3-5-21)24-11-13-25(14-12-24)30(39)34-17-16-28(37)38/h6-15,18,21,29H,1-5,16-17,19H2,(H,34,39)(H,37,38)(H2,35,36,40)
InChIKeyYTNNCTMSWLNFGQ-UHFFFAOYSA-N
XLogP6.83
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636975
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636969
3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 68908696
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 24872547

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22502146) is 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(NC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is YTNNCTMSWLNFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c32-26-15-6-20(18-27(26)33)19-35-31(40)36-29(23-9-7-22(8-10-23)21-4-2-1-3-5-21)24-11-13-25(14-12-24)30(39)34-17-16-28(37)38/h6-15,18,21,29H,1-5,16-17,19H2,(H,34,39)(H,37,38)(H2,35,36,40).
What are the key properties of 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 582.53 g/mol, XLogP of 6.83, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).