4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid

C24H23BrN8O4 — CID 68866404

IUPAC4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid
SMILESCc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(C(=O)O)CC3)cc2[nH]1
InChIInChI=1S/C24H23BrN8O4/c1-13-2-3-14(25)10-17(13)28-21(34)19-20(27-12-26-19)22(35)31-23-29-16-5-4-15(11-18(16)30-23)32-6-8-33(9-7-32)24(36)37/h2-5,10-12H,6-9H2,1H3,(H,26,27)(H,28,34)(H,36,37)(H2,29,30,31,35)
InChIKeyUGTLKCXXVCIGJH-UHFFFAOYSA-N
MW567.40 g/mol
LogP3.66
Rot. Bonds5

About 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid

4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid (PubChem CID 68866404) has the molecular formula C24H23BrN8O4 and a molecular weight of 567.40 g/mol. Its IUPAC name is 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid
PubChem CID68866404
Molecular FormulaC24H23BrN8O4
Molecular Weight567.40 g/mol
Exact Mass566.10
IUPAC Name4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid
SMILESCc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(C(=O)O)CC3)cc2[nH]1
InChIInChI=1S/C24H23BrN8O4/c1-13-2-3-14(25)10-17(13)28-21(34)19-20(27-12-26-19)22(35)31-23-29-16-5-4-15(11-18(16)30-23)32-6-8-33(9-7-32)24(36)37/h2-5,10-12H,6-9H2,1H3,(H,26,27)(H,28,34)(H,36,37)(H2,29,30,31,35)
InChIKeyUGTLKCXXVCIGJH-UHFFFAOYSA-N
XLogP3.66
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.40
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate
CID 59349400
4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-dichloro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349436
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-[6-(4-pentylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 66623398
4-N-(2,4-dimethylphenyl)-5-N-(6-methoxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 24984419
5-N-(5-bromo-2-methylphenyl)-4-N-(4-chlorophenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349426
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid
CID 66623441
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
CID 66623500
4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
CID 66623561
5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349439

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid (CID 68866404) is 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid is Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(N3CCN(C(=O)O)CC3)cc2[nH]1.
What is the InChIKey of 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is UGTLKCXXVCIGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN8O4/c1-13-2-3-14(25)10-17(13)28-21(34)19-20(27-12-26-19)22(35)31-23-29-16-5-4-15(11-18(16)30-23)32-6-8-33(9-7-32)24(36)37/h2-5,10-12H,6-9H2,1H3,(H,26,27)(H,28,34)(H,36,37)(H2,29,30,31,35).
What are the key properties of 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid?
4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 567.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68866404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).