3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid

C39H36N4O5 — CID 21137739

IUPAC3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
SMILESCc1cc(Oc2ccc3nc(COc4ccc(CC(Nc5ccccc5C(=O)c5ccccc5)C(=O)O)cc4)n(C)c3c2)cc(C)c1N
InChIInChI=1S/C39H36N4O5/c1-24-19-30(20-25(2)37(24)40)48-29-17-18-33-35(22-29)43(3)36(42-33)23-47-28-15-13-26(14-16-28)21-34(39(45)46)41-32-12-8-7-11-31(32)38(44)27-9-5-4-6-10-27/h4-20,22,34,41H,21,23,40H2,1-3H3,(H,45,46)
InChIKeyQRNICDMCXPTRDG-UHFFFAOYSA-N
MW640.74 g/mol
LogP7.48
Rot. Bonds12

About 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid

3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (PubChem CID 21137739) has the molecular formula C39H36N4O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
PubChem CID21137739
Molecular FormulaC39H36N4O5
Molecular Weight640.74 g/mol
Exact Mass640.27
IUPAC Name3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
SMILESCc1cc(Oc2ccc3nc(COc4ccc(CC(Nc5ccccc5C(=O)c5ccccc5)C(=O)O)cc4)n(C)c3c2)cc(C)c1N
InChIInChI=1S/C39H36N4O5/c1-24-19-30(20-25(2)37(24)40)48-29-17-18-33-35(22-29)43(3)36(42-33)23-47-28-15-13-26(14-16-28)21-34(39(45)46)41-32-12-8-7-11-31(32)38(44)27-9-5-4-6-10-27/h4-20,22,34,41H,21,23,40H2,1-3H3,(H,45,46)
InChIKeyQRNICDMCXPTRDG-UHFFFAOYSA-N
XLogP7.48
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 10767544
5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 158315106
(5R)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-deuterio-1,3-thiazolidine-2,4-dione
CID 76900181
5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrate;dihydrochloride
CID 25009213
(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid
CID 10505264
2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;ethane
CID 143761498
(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid
CID 69126265
methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68662092
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
CID 10530907
(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid
CID 69127895
(2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 140501655
(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid
CID 69126686

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The IUPAC name of 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (CID 21137739) is 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid.
What is the SMILES notation for 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The canonical SMILES for 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid is Cc1cc(Oc2ccc3nc(COc4ccc(CC(Nc5ccccc5C(=O)c5ccccc5)C(=O)O)cc4)n(C)c3c2)cc(C)c1N.
What is the InChIKey of 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
The InChIKey is QRNICDMCXPTRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O5/c1-24-19-30(20-25(2)37(24)40)48-29-17-18-33-35(22-29)43(3)36(42-33)23-47-28-15-13-26(14-16-28)21-34(39(45)46)41-32-12-8-7-11-31(32)38(44)27-9-5-4-6-10-27/h4-20,22,34,41H,21,23,40H2,1-3H3,(H,45,46).
What are the key properties of 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid?
3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid has a molecular weight of 640.74 g/mol, XLogP of 7.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2-benzoylanilino)propanoic acid is sourced from PubChem (CID 21137739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).