2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

C26H28N10O3 — CID 145380561

About 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (PubChem CID 145380561) has the molecular formula C26H28N10O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• PubChem CID: 145380561
• Molecular Formula: C26H28N10O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• SMILES: Cc1[nH]nc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C
• InChI: InChI=1S/C26H28N10O3/c1-13-14(2)33-34-21(13)24(39)32-26-31-18-12-16(23(28)38)6-8-20(18)36(26)10-4-3-9-35-19-7-5-15(22(27)37)11-17(19)30-25(35)29/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,27,37)(H2,28,38)(H2,29,30)(H,33,34)(H,31,32,39)
• InChIKey: YUNZFGWPHDVJAJ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 205.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (CID 145380561) is 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is Cc1[nH]nc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C.

What is the InChIKey of 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The InChIKey is YUNZFGWPHDVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O3/c1-13-14(2)33-34-21(13)24(39)32-26-31-18-12-16(23(28)38)6-8-20(18)36(26)10-4-3-9-35-19-7-5-15(22(27)37)11-17(19)30-25(35)29/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,27,37)(H2,28,38)(H2,29,30)(H,33,34)(H,31,32,39).

What are the key properties of 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 2.24, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 145380561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).