4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid

C32H37N3O6 — CID 20738315

IUPAC4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
SMILESCOc1cc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)C2CCCCC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H37N3O6/c1-22-8-6-7-11-27(22)33-32(39)34-28-17-12-23(20-29(28)40-2)21-30(36)35(25-9-4-3-5-10-25)18-19-41-26-15-13-24(14-16-26)31(37)38/h6-8,11-17,20,25H,3-5,9-10,18-19,21H2,1-2H3,(H,37,38)(H2,33,34,39)
InChIKeyJUTOMMDJMTUJGA-UHFFFAOYSA-N
MW559.66 g/mol
LogP6.13
Rot. Bonds11

About 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid

4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid (PubChem CID 20738315) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
PubChem CID20738315
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Name4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
SMILESCOc1cc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)C2CCCCC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H37N3O6/c1-22-8-6-7-11-27(22)33-32(39)34-28-17-12-23(20-29(28)40-2)21-30(36)35(25-9-4-3-5-10-25)18-19-41-26-15-13-24(14-16-26)31(37)38/h6-8,11-17,20,25H,3-5,9-10,18-19,21H2,1-2H3,(H,37,38)(H2,33,34,39)
InChIKeyJUTOMMDJMTUJGA-UHFFFAOYSA-N
XLogP6.13
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid with MolForge

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Related Compounds

4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 142036552
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-[2-(4-methylphenoxy)ethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 20737947
methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate
CID 91223503
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512378
4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
CID 20738273
methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
CID 69333407
3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315186

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid (CID 20738315) is 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid is COc1cc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)C2CCCCC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid?
The InChIKey is JUTOMMDJMTUJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-22-8-6-7-11-27(22)33-32(39)34-28-17-12-23(20-29(28)40-2)21-30(36)35(25-9-4-3-5-10-25)18-19-41-26-15-13-24(14-16-26)31(37)38/h6-8,11-17,20,25H,3-5,9-10,18-19,21H2,1-2H3,(H,37,38)(H2,33,34,39).
What are the key properties of 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid?
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid has a molecular weight of 559.66 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 20738315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).