1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide

C46H51N13O10S2 — CID 123479479

About 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide

1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide (PubChem CID 123479479) has the molecular formula C46H51N13O10S2 and a molecular weight of 1010.13 g/mol. Its IUPAC name is 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide
• PubChem CID: 123479479
• Molecular Formula: C46H51N13O10S2
• Molecular Weight: 1010.13 g/mol
• Exact Mass: 1009.33
• IUPAC Name: 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide
• SMILES: NC(C=O)(CCC(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21)CNCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21
• InChI: InChI=1S/C46H51N13O10S2/c47-46(28-60,27-48-11-17-64-21-23-66-19-13-58-29-50-33-25-31(5-7-35(33)58)40(62)52-44-56-54-42(70-44)37-3-1-15-68-37)10-9-39(61)49-12-18-65-22-24-67-20-14-59-30-51-34-26-32(6-8-36(34)59)41(63)53-45-57-55-43(71-45)38-4-2-16-69-38/h1-8,15-16,25-26,28-30,48H,9-14,17-24,27,47H2,(H,49,61)(H,52,56,62)(H,53,57,63)
• InChIKey: OMENUOORMZWDLP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 292.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.13
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide?

The IUPAC name of 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide (CID 123479479) is 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide is NC(C=O)(CCC(=O)NCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21)CNCCOCCOCCn1cnc2cc(C(=O)Nc3nnc(-c4ccco4)s3)ccc21.

What is the InChIKey of 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide?

The InChIKey is OMENUOORMZWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N13O10S2/c47-46(28-60,27-48-11-17-64-21-23-66-19-13-58-29-50-33-25-31(5-7-35(33)58)40(62)52-44-56-54-42(70-44)37-3-1-15-68-37)10-9-39(61)49-12-18-65-22-24-67-20-14-59-30-51-34-26-32(6-8-36(34)59)41(63)53-45-57-55-43(71-45)38-4-2-16-69-38/h1-8,15-16,25-26,28-30,48H,9-14,17-24,27,47H2,(H,49,61)(H,52,56,62)(H,53,57,63).

What are the key properties of 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide?

1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide has a molecular weight of 1010.13 g/mol, XLogP of 4.26, 30 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[2-amino-2-formyl-5-[2-[2-[2-[5-[[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzimidazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentyl]amino]ethoxy]ethoxy]ethyl]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 123479479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).