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

C35H41N13O4 — CID 131999952

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

1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 131999952) has the molecular formula C35H41N13O4 and a molecular weight of 707.80 g/mol. Its IUPAC name is 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 131999952
• Molecular Formula: C35H41N13O4
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.34
• IUPAC Name: 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(NC(=O)CN)cccc21
• InChI: InChI=1S/C35H41N13O4/c1-5-47-27(16-20(3)43-47)32(51)41-34-39-24-18-22(31(37)50)12-13-25(24)45(34)14-7-8-15-46-26-11-9-10-23(38-29(49)19-36)30(26)40-35(46)42-33(52)28-17-21(4)44-48(28)6-2/h9-13,16-18H,5-8,14-15,19,36H2,1-4H3,(H2,37,50)(H,38,49)(H,39,41,51)(H,40,42,52)
• InChIKey: KGIMABRKPFXNFJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 227.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
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 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 131999952) is 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(NC(=O)CN)cccc21.

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

The InChIKey is KGIMABRKPFXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N13O4/c1-5-47-27(16-20(3)43-47)32(51)41-34-39-24-18-22(31(37)50)12-13-25(24)45(34)14-7-8-15-46-26-11-9-10-23(38-29(49)19-36)30(26)40-35(46)42-33(52)28-17-21(4)44-48(28)6-2/h9-13,16-18H,5-8,14-15,19,36H2,1-4H3,(H2,37,50)(H,38,49)(H,39,41,51)(H,40,42,52).

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

1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 707.80 g/mol, XLogP of 3.42, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 131999952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).