N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide

C53H69N13O13 — CID 175972918

About N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide

N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 175972918) has the molecular formula C53H69N13O13 and a molecular weight of 1096.21 g/mol. Its IUPAC name is N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 175972918
• Molecular Formula: C53H69N13O13
• Molecular Weight: 1096.21 g/mol
• Exact Mass: 1095.51
• IUPAC Name: N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide
• SMILES: CCOCCOCCOCC(NC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4ccc5nc(-c6nccn6C)[nH]c5c4)cn3C)cn2C)cn1C)OCCOCCOCCOCCOCCOc1ccc(N)cc1
• InChI: InChI=1S/C53H69N13O13/c1-6-71-15-16-72-23-24-77-35-46(79-28-26-76-22-20-74-18-17-73-19-21-75-25-27-78-40-10-8-37(54)9-11-40)62-52(69)44-31-39(33-65(44)4)57-53(70)49-60-45(34-66(49)5)61-51(68)43-30-38(32-64(43)3)56-50(67)36-7-12-41-42(29-36)59-47(58-41)48-55-13-14-63(48)2/h7-14,29-34,46H,6,15-28,35,54H2,1-5H3,(H,56,67)(H,57,70)(H,58,59)(H,61,68)(H,62,69)
• InChIKey: AZILTHAFXOXRDB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 299.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.21
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide (CID 175972918) is N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide is CCOCCOCCOCC(NC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4ccc5nc(-c6nccn6C)[nH]c5c4)cn3C)cn2C)cn1C)OCCOCCOCCOCCOCCOc1ccc(N)cc1.

What is the InChIKey of N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide?

The InChIKey is AZILTHAFXOXRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69N13O13/c1-6-71-15-16-72-23-24-77-35-46(79-28-26-76-22-20-74-18-17-73-19-21-75-25-27-78-40-10-8-37(54)9-11-40)62-52(69)44-31-39(33-65(44)4)57-53(70)49-60-45(34-66(49)5)61-51(68)43-30-38(32-64(43)3)56-50(67)36-7-12-41-42(29-36)59-47(58-41)48-55-13-14-63(48)2/h7-14,29-34,46H,6,15-28,35,54H2,1-5H3,(H,56,67)(H,57,70)(H,58,59)(H,61,68)(H,62,69).

What are the key properties of N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide?

N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 1096.21 g/mol, XLogP of 4.00, 35 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[[5-[[1-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 175972918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).