3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid

C31H34BrN3O4 — CID 18347014

IUPAC3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C31H34BrN3O4/c1-21-7-14-26(19-28(21)32)34-31(39)35(27-15-12-24(13-16-27)23-5-3-2-4-6-23)20-22-8-10-25(11-9-22)30(38)33-18-17-29(36)37/h7-16,19,23H,2-6,17-18,20H2,1H3,(H,33,38)(H,34,39)(H,36,37)
InChIKeyGIXHJONFVPADPS-UHFFFAOYSA-N
MW592.53 g/mol
LogP7.25
Rot. Bonds9

About 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 18347014) has the molecular formula C31H34BrN3O4 and a molecular weight of 592.53 g/mol. Its IUPAC name is 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
PubChem CID18347014
Molecular FormulaC31H34BrN3O4
Molecular Weight592.53 g/mol
Exact Mass591.17
IUPAC Name3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C31H34BrN3O4/c1-21-7-14-26(19-28(21)32)34-31(39)35(27-15-12-24(13-16-27)23-5-3-2-4-6-23)20-22-8-10-25(11-9-22)30(38)33-18-17-29(36)37/h7-16,19,23H,2-6,17-18,20H2,1H3,(H,33,38)(H,34,39)(H,36,37)
InChIKeyGIXHJONFVPADPS-UHFFFAOYSA-N
XLogP7.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549646
3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 10122861
3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 20637063
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
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
4-[[(4-tert-butylcyclohexyl)-[(3,5-dibromophenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid;4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-cyclohexyl-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 158825300
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid (CID 18347014) is 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1Br.
What is the InChIKey of 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GIXHJONFVPADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O4/c1-21-7-14-26(19-28(21)32)34-31(39)35(27-15-12-24(13-16-27)23-5-3-2-4-6-23)20-22-8-10-25(11-9-22)30(38)33-18-17-29(36)37/h7-16,19,23H,2-6,17-18,20H2,1H3,(H,33,38)(H,34,39)(H,36,37).
What are the key properties of 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 592.53 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18347014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).