[6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium

C40H65BN9O8+ — CID 123887187

About [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium

[6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium (PubChem CID 123887187) has the molecular formula C40H65BN9O8+ and a molecular weight of 810.83 g/mol. Its IUPAC name is [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium.

Molecular Properties

• Compound Name: [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium
• PubChem CID: 123887187
• Molecular Formula: C40H65BN9O8+
• Molecular Weight: 810.83 g/mol
• Exact Mass: 810.50
• IUPAC Name: [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium
• SMILES: C=C[N+](C)(C)CCCCC(NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)NC(C(=O)NC(N)C(=O)NC(CCCCN)C(=O)NC(N)B(O)O)C(C)O
• InChI: InChI=1S/C40H64BN9O8/c1-6-8-13-27-16-18-28(19-17-27)29-20-22-30(23-21-29)35(52)45-31(15-10-12-25-50(4,5)7-2)36(53)47-33(26(3)51)38(55)48-34(43)39(56)46-32(14-9-11-24-42)37(54)49-40(44)41(57)58/h7,16-23,26,31-34,40,51,57-58H,2,6,8-15,24-25,42-44H2,1,3-5H3,(H4-,45,46,47,48,49,52,53,54,55,56)/p+1
• InChIKey: FMMGVYUZAXQQNR-UHFFFAOYSA-O
• XLogP: -0.52
• TPSA: 284.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.83
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium?

The IUPAC name of [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium (CID 123887187) is [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium.

What is the SMILES notation for [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium?

The canonical SMILES for [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium is C=C[N+](C)(C)CCCCC(NC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)NC(C(=O)NC(N)C(=O)NC(CCCCN)C(=O)NC(N)B(O)O)C(C)O.

What is the InChIKey of [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium?

The InChIKey is FMMGVYUZAXQQNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H64BN9O8/c1-6-8-13-27-16-18-28(19-17-27)29-20-22-30(23-21-29)35(52)45-31(15-10-12-25-50(4,5)7-2)36(53)47-33(26(3)51)38(55)48-34(43)39(56)46-32(14-9-11-24-42)37(54)49-40(44)41(57)58/h7,16-23,26,31-34,40,51,57-58H,2,6,8-15,24-25,42-44H2,1,3-5H3,(H4-,45,46,47,48,49,52,53,54,55,56)/p+1.

What are the key properties of [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium?

[6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium has a molecular weight of 810.83 g/mol, XLogP of -0.52, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium is sourced from PubChem (CID 123887187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).