N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide

C₃₄H₃₄N₁₀O₉ — CID 155787023

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155787023) has the molecular formula C₃₄H₃₄N₁₀O₉ and a molecular weight of 726.71 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155787023
• Molecular Formula: C₃₄H₃₄N₁₀O₉
• Molecular Weight: 726.71 g/mol
• Exact Mass: 726.25
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)o3)n(C/C=C/Cn3c(NC(=O)c4cnc(C)o4)nc4cc(C(N)=O)cc(OCCCO)c43)c12
• InChI: InChI=1S/C34H34N10O9/c1-17-37-15-25(52-17)31(48)41-33-39-21-11-19(29(35)46)13-23(50-3)27(21)43(33)7-4-5-8-44-28-22(12-20(30(36)47)14-24(28)51-10-6-9-45)40-34(44)42-32(49)26-16-38-18(2)53-26/h4-5,11-16,45H,6-10H2,1-3H3,(H2,35,46)(H2,36,47)(H,39,41,48)(H,40,42,49)/b5-4+
• InChIKey: SLSXLDQYYYCDRO-SNAWJCMRSA-N
• XLogP: 2.71
• TPSA: 270.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide (CID 155787023) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)o3)n(C/C=C/Cn3c(NC(=O)c4cnc(C)o4)nc4cc(C(N)=O)cc(OCCCO)c43)c12.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is SLSXLDQYYYCDRO-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H34N10O9/c1-17-37-15-25(52-17)31(48)41-33-39-21-11-19(29(35)46)13-23(50-3)27(21)43(33)7-4-5-8-44-28-22(12-20(30(36)47)14-24(28)51-10-6-9-45)40-34(44)42-32(49)26-16-38-18(2)53-26/h4-5,11-16,45H,6-10H2,1-3H3,(H2,35,46)(H2,36,47)(H,39,41,48)(H,40,42,49)/b5-4+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 726.71 g/mol, XLogP of 2.71, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[(2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155787023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155787023 — identifiers, structure, computed properties (public domain)

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