methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate

C46H59N13O9 — CID 178003790

About methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate

methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate (PubChem CID 178003790) has the molecular formula C46H59N13O9 and a molecular weight of 938.06 g/mol. Its IUPAC name is methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate
• PubChem CID: 178003790
• Molecular Formula: C46H59N13O9
• Molecular Weight: 938.06 g/mol
• Exact Mass: 937.46
• IUPAC Name: methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OCCOCCOCCNC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(NCCC(=O)OC)cn3)c21
• InChI: InChI=1S/C46H59N13O9/c1-6-59-37(23-31(2)55-59)44(63)54-46-53-35-24-32(30-60)25-38(68-22-21-66-20-19-65-18-13-48-3)41(35)58(46)16-8-7-15-57-42-36(52-45(57)49-4)26-33(43(47)62)27-39(42)67-17-10-9-14-56-29-34(28-51-56)50-12-11-40(61)64-5/h7-10,23-30,48,50H,6,11-22H2,1-5H3,(H2,47,62)(H,49,52)(H,53,54,63)/b8-7+,10-9+
• InChIKey: JAAUEMAJTFENFA-XBLVEGMJSA-N
• XLogP: 3.81
• TPSA: 259.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.06
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate?

The IUPAC name of methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate (CID 178003790) is methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate.

What is the SMILES notation for methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate?

The canonical SMILES for methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OCCOCCOCCNC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(NCCC(=O)OC)cn3)c21.

What is the InChIKey of methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate?

The InChIKey is JAAUEMAJTFENFA-XBLVEGMJSA-N. The full InChI is InChI=1S/C46H59N13O9/c1-6-59-37(23-31(2)55-59)44(63)54-46-53-35-24-32(30-60)25-38(68-22-21-66-20-19-65-18-13-48-3)41(35)58(46)16-8-7-15-57-42-36(52-45(57)49-4)26-33(43(47)62)27-39(42)67-17-10-9-14-56-29-34(28-51-56)50-12-11-40(61)64-5/h7-10,23-30,48,50H,6,11-22H2,1-5H3,(H2,47,62)(H,49,52)(H,53,54,63)/b8-7+,10-9+.

What are the key properties of methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate?

methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate has a molecular weight of 938.06 g/mol, XLogP of 3.81, 29 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoate is sourced from PubChem (CID 178003790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).