2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide

C43H55N13O7 — CID 178168173

About 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide

2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide (PubChem CID 178168173) has the molecular formula C43H55N13O7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide
• PubChem CID: 178168173
• Molecular Formula: C43H55N13O7
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.43
• IUPAC Name: 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)C(/C=N/C)=C(/N)CN)nc2cc(C(N)=O)cc(OCCCN3CC4(CCCCO4)C3)c21
• InChI: InChI=1S/C43H55N13O7/c1-5-56-33(17-26(2)52-56)40(60)51-42-49-32-20-28(57)21-34(61-4)36(32)54(42)13-7-8-14-55-37-31(48-41(55)50-39(59)29(23-47-3)30(45)22-44)18-27(38(46)58)19-35(37)62-15-10-12-53-24-43(25-53)11-6-9-16-63-43/h7-8,17-21,23,57H,5-6,9-16,22,24-25,44-45H2,1-4H3,(H2,46,58)(H,48,50,59)(H,49,51,60)/b8-7+,30-29+,47-23+
• InChIKey: DPBCLYXNYASBKG-KSGCVIJPSA-N
• XLogP: 3.07
• TPSA: 270.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide (CID 178168173) is 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)C(/C=N/C)=C(/N)CN)nc2cc(C(N)=O)cc(OCCCN3CC4(CCCCO4)C3)c21.

What is the InChIKey of 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide?

The InChIKey is DPBCLYXNYASBKG-KSGCVIJPSA-N. The full InChI is InChI=1S/C43H55N13O7/c1-5-56-33(17-26(2)52-56)40(60)51-42-49-32-20-28(57)21-34(61-4)36(32)54(42)13-7-8-14-55-37-31(48-41(55)50-39(59)29(23-47-3)30(45)22-44)18-27(38(46)58)19-35(37)62-15-10-12-53-24-43(25-53)11-6-9-16-63-43/h7-8,17-21,23,57H,5-6,9-16,22,24-25,44-45H2,1-4H3,(H2,46,58)(H,48,50,59)(H,49,51,60)/b8-7+,30-29+,47-23+.

What are the key properties of 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide?

2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide has a molecular weight of 866.00 g/mol, XLogP of 3.07, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3,4-diamino-2-(methyliminomethyl)but-2-enoyl]amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-hydroxy-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[3-(5-oxa-2-azaspiro[3.5]nonan-2-yl)propoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 178168173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).