2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide

C42H53N15O7 — CID 176944568

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

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 176944568) has the molecular formula C42H53N15O7 and a molecular weight of 879.98 g/mol. Its IUPAC name is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 176944568
• Molecular Formula: C42H53N15O7
• Molecular Weight: 879.98 g/mol
• Exact Mass: 879.43
• IUPAC Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)c(N)c1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
• InChI: InChI=1S/C42H53N15O7/c1-6-56-35(31(43)23(3)51-56)39(60)49-41-47-27-19-25(37(45)58)21-29(62-5)33(27)54(41)12-8-9-13-55-34-28(48-42(55)50-40(61)36-32(44)24(4)52-57(36)7-2)20-26(38(46)59)22-30(34)64-16-10-11-53-14-17-63-18-15-53/h8-9,19-22H,6-7,10-18,43-44H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,49,60)(H,48,50,61)/b9-8+
• InChIKey: ZBIVMNOLKYRZCC-CMDGGOBGSA-N
• XLogP: 2.67
• TPSA: 298.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 176944568) is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)c(N)c1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.

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

The InChIKey is ZBIVMNOLKYRZCC-CMDGGOBGSA-N. The full InChI is InChI=1S/C42H53N15O7/c1-6-56-35(31(43)23(3)51-56)39(60)49-41-47-27-19-25(37(45)58)21-29(62-5)33(27)54(41)12-8-9-13-55-34-28(48-42(55)50-40(61)36-32(44)24(4)52-57(36)7-2)20-26(38(46)59)22-30(34)64-16-10-11-53-14-17-63-18-15-53/h8-9,19-22H,6-7,10-18,43-44H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,49,60)(H,48,50,61)/b9-8+.

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

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 879.98 g/mol, XLogP of 2.67, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 176944568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).