[amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid

C36H54BN7O8 — CID 123418641

About [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid

[amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid (PubChem CID 123418641) has the molecular formula C36H54BN7O8 and a molecular weight of 723.68 g/mol. Its IUPAC name is [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid.

Molecular Properties

• Compound Name: [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid
• PubChem CID: 123418641
• Molecular Formula: C36H54BN7O8
• Molecular Weight: 723.68 g/mol
• Exact Mass: 723.41
• IUPAC Name: [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NC(CCCCN)C(=O)NC3COCCCCC(C(=O)NC(N)B(O)O)NC(=O)C(C)NC3=O)cc2)cc1
• InChI: InChI=1S/C36H54BN7O8/c1-3-4-9-24-12-14-25(15-13-24)26-16-18-27(19-17-26)32(46)42-28(10-5-7-20-38)33(47)43-30-22-52-21-8-6-11-29(34(48)44-36(39)37(50)51)41-31(45)23(2)40-35(30)49/h12-19,23,28-30,36,50-51H,3-11,20-22,38-39H2,1-2H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48)
• InChIKey: LISIZWCTUPGYSD-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 247.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.68
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid?

The IUPAC name of [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid (CID 123418641) is [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid.

What is the SMILES notation for [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid?

The canonical SMILES for [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)NC(CCCCN)C(=O)NC3COCCCCC(C(=O)NC(N)B(O)O)NC(=O)C(C)NC3=O)cc2)cc1.

What is the InChIKey of [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid?

The InChIKey is LISIZWCTUPGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54BN7O8/c1-3-4-9-24-12-14-25(15-13-24)26-16-18-27(19-17-26)32(46)42-28(10-5-7-20-38)33(47)43-30-22-52-21-8-6-11-29(34(48)44-36(39)37(50)51)41-31(45)23(2)40-35(30)49/h12-19,23,28-30,36,50-51H,3-11,20-22,38-39H2,1-2H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48).

What are the key properties of [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid?

[amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid has a molecular weight of 723.68 g/mol, XLogP of 0.01, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[[3-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotridecane-9-carbonyl]amino]methyl]boronic acid is sourced from PubChem (CID 123418641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).