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

C25H26N6O5 — CID 66623500

IUPAC2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(OC(C(=O)O)C(C)C)cc3[nH]2)c(C)c1
InChIInChI=1S/C25H26N6O5/c1-12(2)21(24(34)35)36-15-6-8-17-18(10-15)30-25(29-17)31-23(33)20-19(26-11-27-20)22(32)28-16-7-5-13(3)9-14(16)4/h5-12,21H,1-4H3,(H,26,27)(H,28,32)(H,34,35)(H2,29,30,31,33)
InChIKeyWKVINGCRNRCQMF-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.90
Rot. Bonds8

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

2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid (PubChem CID 66623500) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
PubChem CID66623500
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(OC(C(=O)O)C(C)C)cc3[nH]2)c(C)c1
InChIInChI=1S/C25H26N6O5/c1-12(2)21(24(34)35)36-15-6-8-17-18(10-15)30-25(29-17)31-23(33)20-19(26-11-27-20)22(32)28-16-7-5-13(3)9-14(16)4/h5-12,21H,1-4H3,(H,26,27)(H,28,32)(H,34,35)(H2,29,30,31,33)
InChIKeyWKVINGCRNRCQMF-UHFFFAOYSA-N
XLogP3.90
TPSA162.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid
CID 66623441
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
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-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid
CID 68866404
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-(2-methylsulfonylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24985602
5-N-(1H-benzimidazol-2-yl)-4-N-(3-propan-2-ylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24985261

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]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid (CID 66623500) is 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid is Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(OC(C(=O)O)C(C)C)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]-3-methylbutanoic acid?
The InChIKey is WKVINGCRNRCQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-12(2)21(24(34)35)36-15-6-8-17-18(10-15)30-25(29-17)31-23(33)20-19(26-11-27-20)22(32)28-16-7-5-13(3)9-14(16)4/h5-12,21H,1-4H3,(H,26,27)(H,28,32)(H,34,35)(H2,29,30,31,33).
What are the key properties of 2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid?
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid has a molecular weight of 490.52 g/mol, XLogP of 3.90, 8 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]-3-methylbutanoic acid is sourced from PubChem (CID 66623500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).