2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid

C23H25N7O5 — CID 12068004

About 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid

2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 12068004) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 12068004
• Molecular Formula: C23H25N7O5
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cn(C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)n1
• InChI: InChI=1S/C23H25N7O5/c1-23(2,3)35-22(34)24-13-9-16(29(4)10-13)20(31)28-17-11-30(5)19(27-17)18-25-14-7-6-12(21(32)33)8-15(14)26-18/h6-11H,1-5H3,(H,24,34)(H,25,26)(H,28,31)(H,32,33)
• InChIKey: BKBOMRWBBHWOIM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 156.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid (CID 12068004) is 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cn(C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)n1.

What is the InChIKey of 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is BKBOMRWBBHWOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-23(2,3)35-22(34)24-13-9-16(29(4)10-13)20(31)28-17-11-30(5)19(27-17)18-25-14-7-6-12(21(32)33)8-15(14)26-18/h6-11H,1-5H3,(H,24,34)(H,25,26)(H,28,31)(H,32,33).

What are the key properties of 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 12068004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).