2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

C46H62N12O8 — CID 170571215

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 170571215) has the molecular formula C46H62N12O8 and a molecular weight of 911.08 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 170571215
• Molecular Formula: C46H62N12O8
• Molecular Weight: 911.08 g/mol
• Exact Mass: 910.48
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C)cc(OCCCN(C)C(=O)CNC(=O)CCN(C)C(=O)CC(C=O)C(C)C)c21
• InChI: InChI=1S/C46H62N12O8/c1-10-58-35(22-30(5)53-58)44(64)52-46-51-34-23-31(43(47)63)24-36(65-9)41(34)57(46)17-12-11-16-56-42-33(50-45(56)48-6)20-29(4)21-37(42)66-19-13-15-54(7)40(62)26-49-38(60)14-18-55(8)39(61)25-32(27-59)28(2)3/h11-12,20-24,27-28,32H,10,13-19,25-26H2,1-9H3,(H2,47,63)(H,48,50)(H,49,60)(H,51,52,64)/b12-11+
• InChIKey: QDQNCBSHSNOQTG-VAWYXSNFSA-N
• XLogP: 3.93
• TPSA: 242.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.08
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 170571215) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C)cc(OCCCN(C)C(=O)CNC(=O)CCN(C)C(=O)CC(C=O)C(C)C)c21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is QDQNCBSHSNOQTG-VAWYXSNFSA-N. The full InChI is InChI=1S/C46H62N12O8/c1-10-58-35(22-30(5)53-58)44(64)52-46-51-34-23-31(43(47)63)24-36(65-9)41(34)57(46)17-12-11-16-56-42-33(50-45(56)48-6)20-29(4)21-37(42)66-19-13-15-54(7)40(62)26-49-38(60)14-18-55(8)39(61)25-32(27-59)28(2)3/h11-12,20-24,27-28,32H,10,13-19,25-26H2,1-9H3,(H2,47,63)(H,48,50)(H,49,60)(H,51,52,64)/b12-11+.

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 911.08 g/mol, XLogP of 3.93, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[7-[3-[[2-[3-[(3-formyl-4-methylpentanoyl)-methylamino]propanoylamino]acetyl]-methylamino]propoxy]-5-methyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 170571215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).