2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid

C23H22N6O5 — CID 66623441

IUPAC2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(OC(C)C(=O)O)cc3[nH]2)c(C)c1
InChIInChI=1S/C23H22N6O5/c1-11-4-6-15(12(2)8-11)26-20(30)18-19(25-10-24-18)21(31)29-23-27-16-7-5-14(9-17(16)28-23)34-13(3)22(32)33/h4-10,13H,1-3H3,(H,24,25)(H,26,30)(H,32,33)(H2,27,28,29,31)
InChIKeyKYGQQPKEGFMXMD-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.26
Rot. Bonds7

About 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid

2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid (PubChem CID 66623441) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid
PubChem CID66623441
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(OC(C)C(=O)O)cc3[nH]2)c(C)c1
InChIInChI=1S/C23H22N6O5/c1-11-4-6-15(12(2)8-11)26-20(30)18-19(25-10-24-18)21(31)29-23-27-16-7-5-14(9-17(16)28-23)34-13(3)22(32)33/h4-10,13H,1-3H3,(H,24,25)(H,26,30)(H,32,33)(H2,27,28,29,31)
InChIKeyKYGQQPKEGFMXMD-UHFFFAOYSA-N
XLogP3.26
TPSA162.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
CID 66623500
4-N-(2,4-dimethylphenyl)-5-N-(6-methoxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 24984419
5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349439
5-N-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349520
(2R)-2-[4-[(2,4-dimethylphenyl)carbamoyl]phenoxy]propanoic acid
CID 7137692
5-N-(1H-benzimidazol-2-yl)-4-N-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984917
4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-dichloro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349436
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-6-propan-2-ylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984418
4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 59349394
5-N-(1H-benzimidazol-2-yl)-4-N-(3-propan-2-ylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24985261
5-N-(1H-benzimidazol-2-yl)-4-N-[2-(trifluoromethyl)phenyl]-1H-imidazole-4,5-dicarboxamide
CID 24984741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid (CID 66623441) is 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid is Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(OC(C)C(=O)O)cc3[nH]2)c(C)c1.
What is the InChIKey of 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid?
The InChIKey is KYGQQPKEGFMXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-11-4-6-15(12(2)8-11)26-20(30)18-19(25-10-24-18)21(31)29-23-27-16-7-5-14(9-17(16)28-23)34-13(3)22(32)33/h4-10,13H,1-3H3,(H,24,25)(H,26,30)(H,32,33)(H2,27,28,29,31).
What are the key properties of 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid?
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid has a molecular weight of 462.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid is sourced from PubChem (CID 66623441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).