2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

C36H44N12O4 — CID 163405129

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (PubChem CID 163405129) has the molecular formula C36H44N12O4 and a molecular weight of 708.83 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• PubChem CID: 163405129
• Molecular Formula: C36H44N12O4
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.36
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2ccc(C(N)=O)cc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(OCCNC)cccc21
• InChI: InChI=1S/C36H44N12O4/c1-6-47-28(19-22(3)43-47)33(50)41-35-39-25-14-13-24(32(37)49)21-27(25)46(35)17-9-8-16-45-26-11-10-12-30(52-18-15-38-5)31(26)40-36(45)42-34(51)29-20-23(4)44-48(29)7-2/h10-14,19-21,38H,6-9,15-18H2,1-5H3,(H2,37,49)(H,39,41,50)(H,40,42,51)
• InChIKey: JQZIJZSTIRELBE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 193.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (CID 163405129) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2ccc(C(N)=O)cc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(OCCNC)cccc21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The InChIKey is JQZIJZSTIRELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N12O4/c1-6-47-28(19-22(3)43-47)33(50)41-35-39-25-14-13-24(32(37)49)21-27(25)46(35)17-9-8-16-45-26-11-10-12-30(52-18-15-38-5)31(26)40-36(45)42-34(51)29-20-23(4)44-48(29)7-2/h10-14,19-21,38H,6-9,15-18H2,1-5H3,(H2,37,49)(H,39,41,50)(H,40,42,51).

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide has a molecular weight of 708.83 g/mol, XLogP of 4.12, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[2-(methylamino)ethoxy]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 163405129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).