2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

C43H52N16O6 — CID 178003919

About 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 178003919) has the molecular formula C43H52N16O6 and a molecular weight of 888.99 g/mol. Its IUPAC name is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 178003919
• Molecular Formula: C43H52N16O6
• Molecular Weight: 888.99 g/mol
• Exact Mass: 888.43
• IUPAC Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3ncc(CNC)n3)c21
• InChI: InChI=1S/C43H52N16O6/c1-7-48-32(17-25(3)44)40(62)52-42-50-30-19-27(38(45)60)21-34(64-6)36(30)56(42)13-9-10-14-57-37-31(51-43(57)53-41(63)33-18-26(4)54-58(33)8-2)20-28(39(46)61)22-35(37)65-16-12-11-15-59-49-24-29(55-59)23-47-5/h9-12,17-22,24,47H,7-8,13-16,23,44H2,1-6H3,(H2,45,60)(H2,46,61)(H,50,52,62)(H,51,53,63)/b10-9+,12-11+,25-17-,48-32+
• InChIKey: LCBYVTWUXLTDLW-MVPLVSGQSA-N
• XLogP: 2.83
• TPSA: 297.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.99
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 178003919) is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3ncc(CNC)n3)c21.

What is the InChIKey of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is LCBYVTWUXLTDLW-MVPLVSGQSA-N. The full InChI is InChI=1S/C43H52N16O6/c1-7-48-32(17-25(3)44)40(62)52-42-50-30-19-27(38(45)60)21-34(64-6)36(30)56(42)13-9-10-14-57-37-31(51-43(57)53-41(63)33-18-26(4)54-58(33)8-2)20-28(39(46)61)22-35(37)65-16-12-11-15-59-49-24-29(55-59)23-47-5/h9-12,17-22,24,47H,7-8,13-16,23,44H2,1-6H3,(H2,45,60)(H2,46,61)(H,50,52,62)(H,51,53,63)/b10-9+,12-11+,25-17-,48-32+.

What are the key properties of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 888.99 g/mol, XLogP of 2.83, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylaminomethyl)triazol-2-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 178003919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).