[1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium

C25H39BN7O7Re-3 — CID 140654706

About [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium

[1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium (PubChem CID 140654706) has the molecular formula C25H39BN7O7Re-3 and a molecular weight of 746.65 g/mol. Its IUPAC name is [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium.

Molecular Properties

• Compound Name: [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium
• PubChem CID: 140654706
• Molecular Formula: C25H39BN7O7Re-3
• Molecular Weight: 746.65 g/mol
• Exact Mass: 747.26
• IUPAC Name: [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium
• SMILES: Cn1ccnc1CN(CCCCCC(=O)NCC(=O)N1CCCC1B(O)O)Cc1nccn1C.[CH-]=O.[CH-]=O.[CH-]=O.[Re]
• InChI: InChI=1S/C22H36BN7O4.3CHO.Re/c1-27-13-9-24-19(27)16-29(17-20-25-10-14-28(20)2)11-5-3-4-8-21(31)26-15-22(32)30-12-6-7-18(30)23(33)34;3*1-2;/h9-10,13-14,18,33-34H,3-8,11-12,15-17H2,1-2H3,(H,26,31);3*1H;/q;3*-1
• InChIKey: BOXWKYYSIBGQAA-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 179.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.65
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium?

The IUPAC name of [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium (CID 140654706) is [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium.

What is the SMILES notation for [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium?

The canonical SMILES for [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium is Cn1ccnc1CN(CCCCCC(=O)NCC(=O)N1CCCC1B(O)O)Cc1nccn1C.[CH-]=O.[CH-]=O.[CH-]=O.[Re].

What is the InChIKey of [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium?

The InChIKey is BOXWKYYSIBGQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BN7O4.3CHO.Re/c1-27-13-9-24-19(27)16-29(17-20-25-10-14-28(20)2)11-5-3-4-8-21(31)26-15-22(32)30-12-6-7-18(30)23(33)34;3*1-2;/h9-10,13-14,18,33-34H,3-8,11-12,15-17H2,1-2H3,(H,26,31);3*1H;/q;3*-1;.

What are the key properties of [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium?

[1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium has a molecular weight of 746.65 g/mol, XLogP of -0.99, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium is sourced from PubChem (CID 140654706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).