[3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid

C29H28BClN6O5 — CID 78051334

About [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid

[3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid (PubChem CID 78051334) has the molecular formula C29H28BClN6O5 and a molecular weight of 586.85 g/mol. Its IUPAC name is [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 78051334
• Molecular Formula: C29H28BClN6O5
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.19
• IUPAC Name: [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC(=O)NCc1cccc(B(O)O)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C29H28BClN6O5/c1-17-35-36-29-24(14-26(38)33-16-27(39)32-15-18-4-3-5-20(12-18)30(40)41)34-28(19-6-8-21(31)9-7-19)23-13-22(42-2)10-11-25(23)37(17)29/h3-13,24,40-41H,14-16H2,1-2H3,(H,32,39)(H,33,38)
• InChIKey: GSQLTIHIKPJZCH-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid (CID 78051334) is [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC(=O)NCc1cccc(B(O)O)c1)c1nnc(C)n1-2.

What is the InChIKey of [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid?

The InChIKey is GSQLTIHIKPJZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BClN6O5/c1-17-35-36-29-24(14-26(38)33-16-27(39)32-15-18-4-3-5-20(12-18)30(40)41)34-28(19-6-8-21(31)9-7-19)23-13-22(42-2)10-11-25(23)37(17)29/h3-13,24,40-41H,14-16H2,1-2H3,(H,32,39)(H,33,38).

What are the key properties of [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid?

[3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid has a molecular weight of 586.85 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 78051334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).