3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid

C32H28Cl2N2O4 — CID 18347008

IUPAC3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C32H28Cl2N2O4/c33-27-17-26(18-28(34)19-27)32(40)36(20-22-11-13-25(14-12-22)31(39)35-16-15-30(37)38)21-29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,17-19,29H,15-16,20-21H2,(H,35,39)(H,37,38)
InChIKeyXCQSMAFTYSWPIX-UHFFFAOYSA-N
MW575.49 g/mol
LogP6.67
Rot. Bonds11

About 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 18347008) has the molecular formula C32H28Cl2N2O4 and a molecular weight of 575.49 g/mol. Its IUPAC name is 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID18347008
Molecular FormulaC32H28Cl2N2O4
Molecular Weight575.49 g/mol
Exact Mass574.14
IUPAC Name3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C32H28Cl2N2O4/c33-27-17-26(18-28(34)19-27)32(40)36(20-22-11-13-25(14-12-22)31(39)35-16-15-30(37)38)21-29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,17-19,29H,15-16,20-21H2,(H,35,39)(H,37,38)
InChIKeyXCQSMAFTYSWPIX-UHFFFAOYSA-N
XLogP6.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18346958
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
N-(3-amino-3-oxopropyl)-N-benzyl-3,5-dichlorobenzamide
CID 28642575
3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032279
1-N,4-N-bis(3,3-diphenylpropyl)benzene-1,4-dicarboxamide
CID 5181795
N-[3-[(3,4-dichlorophenyl)methyl-ethylamino]-3-oxopropyl]benzamide
CID 55916150
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
N-[3-[benzyl(ethyl)amino]-3-oxopropyl]benzamide
CID 17154440
3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18679913
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
N-benzyl-N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 166198785

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid (CID 18347008) is 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XCQSMAFTYSWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N2O4/c33-27-17-26(18-28(34)19-27)32(40)36(20-22-11-13-25(14-12-22)31(39)35-16-15-30(37)38)21-29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,17-19,29H,15-16,20-21H2,(H,35,39)(H,37,38).
What are the key properties of 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 575.49 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(3,5-dichlorobenzoyl)-(2,2-diphenylethyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18347008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).