3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid

C30H32IN3O4 — CID 20636975

IUPAC3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2cccc(I)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H32IN3O4/c31-25-7-4-8-26(19-25)33-30(38)34-28(22-11-9-21(10-12-22)20-5-2-1-3-6-20)23-13-15-24(16-14-23)29(37)32-18-17-27(35)36/h4,7-16,19-20,28H,1-3,5-6,17-18H2,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyUTRTWPJFHLRFMZ-UHFFFAOYSA-N
MW625.51 g/mol
LogP6.45
Rot. Bonds9

About 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20636975) has the molecular formula C30H32IN3O4 and a molecular weight of 625.51 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID20636975
Molecular FormulaC30H32IN3O4
Molecular Weight625.51 g/mol
Exact Mass625.14
IUPAC Name3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2cccc(I)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H32IN3O4/c31-25-7-4-8-26(19-25)33-30(38)34-28(22-11-9-21(10-12-22)20-5-2-1-3-6-20)23-13-15-24(16-14-23)29(37)32-18-17-27(35)36/h4,7-16,19-20,28H,1-3,5-6,17-18H2,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyUTRTWPJFHLRFMZ-UHFFFAOYSA-N
XLogP6.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 68908696
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[(4-cyclohexylphenyl)-[[2-[(3-ethylphenyl)sulfamoyl]-4-methylphenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636969
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-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
1-[(4-cyclohexylphenyl)-phenylmethyl]-3-(3-methylsulfonylphenyl)urea
CID 141030160
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
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-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 20636975) is 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2cccc(I)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is UTRTWPJFHLRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32IN3O4/c31-25-7-4-8-26(19-25)33-30(38)34-28(22-11-9-21(10-12-22)20-5-2-1-3-6-20)23-13-15-24(16-14-23)29(37)32-18-17-27(35)36/h4,7-16,19-20,28H,1-3,5-6,17-18H2,(H,32,37)(H,35,36)(H2,33,34,38).
What are the key properties of 3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 625.51 g/mol, XLogP of 6.45, 9 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-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20636975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).