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

C33H40N10O5 — CID 131999927

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide (PubChem CID 131999927) has the molecular formula C33H40N10O5 and a molecular weight of 656.75 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
• PubChem CID: 131999927
• Molecular Formula: C33H40N10O5
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.32
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC)c2n1C/C=C/Cn1c(NC)nc2cc(C=O)cc(OC)c21
• InChI: InChI=1S/C33H40N10O5/c1-6-43-25(14-20(2)40-43)31(46)39-33-38-24-17-22(30(34)45)18-27(48-13-9-10-35-3)29(24)42(33)12-8-7-11-41-28-23(37-32(41)36-4)15-21(19-44)16-26(28)47-5/h7-8,14-19,35H,6,9-13H2,1-5H3,(H2,34,45)(H,36,37)(H,38,39,46)/b8-7+
• InChIKey: PXYBQEMYFNFXBD-BQYQJAHWSA-N
• XLogP: 3.37
• TPSA: 185.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide (CID 131999927) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide.

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

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

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

The InChIKey is PXYBQEMYFNFXBD-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H40N10O5/c1-6-43-25(14-20(2)40-43)31(46)39-33-38-24-17-22(30(34)45)18-27(48-13-9-10-35-3)29(24)42(33)12-8-7-11-41-28-23(37-32(41)36-4)15-21(19-44)16-26(28)47-5/h7-8,14-19,35H,6,9-13H2,1-5H3,(H2,34,45)(H,36,37)(H,38,39,46)/b8-7+.

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

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide has a molecular weight of 656.75 g/mol, XLogP of 3.37, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 131999927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).