N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide

C34H42N8O6 — CID 18355011

About N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide

N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 18355011) has the molecular formula C34H42N8O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 18355011
• Molecular Formula: C34H42N8O6
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.32
• IUPAC Name: N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(NC(C)=O)c2ccc(C)cc2OCCCCCC(=O)NN(C)C)ccc1NC(=O)c1cccc2[nH]c(CN)nc12
• InChI: InChI=1S/C34H42N8O6/c1-21-13-16-27(29(18-21)48-17-8-6-7-12-31(44)40-41(3)4)42(39-22(2)43)34(46)23-14-15-25(28(19-23)47-5)37-33(45)24-10-9-11-26-32(24)38-30(20-35)36-26/h9-11,13-16,18-19H,6-8,12,17,20,35H2,1-5H3,(H,36,38)(H,37,45)(H,39,43)(H,40,44)
• InChIKey: HOWHHITVZKOADH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 184.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide (CID 18355011) is N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide is COc1cc(C(=O)N(NC(C)=O)c2ccc(C)cc2OCCCCCC(=O)NN(C)C)ccc1NC(=O)c1cccc2[nH]c(CN)nc12.

What is the InChIKey of N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

The InChIKey is HOWHHITVZKOADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O6/c1-21-13-16-27(29(18-21)48-17-8-6-7-12-31(44)40-41(3)4)42(39-22(2)43)34(46)23-14-15-25(28(19-23)47-5)37-33(45)24-10-9-11-26-32(24)38-30(20-35)36-26/h9-11,13-16,18-19H,6-8,12,17,20,35H2,1-5H3,(H,36,38)(H,37,45)(H,39,43)(H,40,44).

What are the key properties of N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide?

N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 658.76 g/mol, XLogP of 3.82, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[acetamido-[2-[6-(2,2-dimethylhydrazinyl)-6-oxohexoxy]-4-methylphenyl]carbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 18355011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).