1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C49H65N13O9 — CID 171520115

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 171520115) has the molecular formula C49H65N13O9 and a molecular weight of 980.14 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 171520115
• Molecular Formula: C49H65N13O9
• Molecular Weight: 980.14 g/mol
• Exact Mass: 979.50
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)CC(C)(C)OCCC(C)(C)OC)c21
• InChI: InChI=1S/C49H65N13O9/c1-11-61-35(22-29(3)57-61)44(66)55-46-53-33-24-31(42(50)64)26-37(68-9)40(33)59(46)18-13-14-19-60-41-34(54-47(60)56-45(67)36-23-30(4)58-62(36)12-2)25-32(43(51)65)27-38(41)70-20-15-17-52-39(63)28-49(7,8)71-21-16-48(5,6)69-10/h13-14,22-27H,11-12,15-21,28H2,1-10H3,(H2,50,64)(H2,51,65)(H,52,63)(H,53,55,66)(H,54,56,67)/b14-13+
• InChIKey: MOLUSWIIUWXYPU-BUHFOSPRSA-N
• XLogP: 5.29
• TPSA: 281.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.14
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 171520115) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)CC(C)(C)OCCC(C)(C)OC)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is MOLUSWIIUWXYPU-BUHFOSPRSA-N. The full InChI is InChI=1S/C49H65N13O9/c1-11-61-35(22-29(3)57-61)44(66)55-46-53-33-24-31(42(50)64)26-37(68-9)40(33)59(46)18-13-14-19-60-41-34(54-47(60)56-45(67)36-23-30(4)58-62(36)12-2)25-32(43(51)65)27-38(41)70-20-15-17-52-39(63)28-49(7,8)71-21-16-48(5,6)69-10/h13-14,22-27H,11-12,15-21,28H2,1-10H3,(H2,50,64)(H2,51,65)(H,52,63)(H,53,55,66)(H,54,56,67)/b14-13+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 980.14 g/mol, XLogP of 5.29, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutanoyl]amino]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 171520115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).