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

C33H41N11O5 — CID 170571030

About 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)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-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 170571030) has the molecular formula C33H41N11O5 and a molecular weight of 671.76 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)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-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 170571030
• Molecular Formula: C33H41N11O5
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.33
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)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)nc2cc(C(N)=O)cc(OCCCNC)c21
• InChI: InChI=1S/C33H41N11O5/c1-6-44-24(14-19(2)41-44)31(47)40-33-39-22-15-20(29(34)45)17-25(48-5)27(22)43(33)12-8-7-11-42-28-23(38-32(42)37-4)16-21(30(35)46)18-26(28)49-13-9-10-36-3/h7-8,14-18,36H,6,9-13H2,1-5H3,(H2,34,45)(H2,35,46)(H,37,38)(H,39,40,47)/b8-7+
• InChIKey: AEVNWDAQZGWPNQ-BQYQJAHWSA-N
• XLogP: 2.66
• TPSA: 211.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(methylamino)-7-[3-(methylamino)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-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 170571030) is 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)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-(methylamino)-7-[3-(methylamino)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-(methylamino)-7-[3-(methylamino)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)nc2cc(C(N)=O)cc(OCCCNC)c21.

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

The InChIKey is AEVNWDAQZGWPNQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H41N11O5/c1-6-44-24(14-19(2)41-44)31(47)40-33-39-22-15-20(29(34)45)17-25(48-5)27(22)43(33)12-8-7-11-42-28-23(38-32(42)37-4)16-21(30(35)46)18-26(28)49-13-9-10-36-3/h7-8,14-18,36H,6,9-13H2,1-5H3,(H2,34,45)(H2,35,46)(H,37,38)(H,39,40,47)/b8-7+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)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-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 671.76 g/mol, XLogP of 2.66, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 170571030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).