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

C35H36BClN6O5 — CID 78051326

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

[3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid (PubChem CID 78051326) has the molecular formula C35H36BClN6O5 and a molecular weight of 666.98 g/mol. Its IUPAC name is [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
• PubChem CID: 78051326
• Molecular Formula: C35H36BClN6O5
• Molecular Weight: 666.98 g/mol
• Exact Mass: 666.25
• IUPAC Name: [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCNC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)C1NNC(C)N21
• InChI: InChI=1S/C35H36BClN6O5/c1-21-41-42-34-30(40-33(22-9-11-27(37)12-10-22)29-19-28(48-2)13-14-31(29)43(21)34)20-32(44)38-15-16-39-35(45)25-7-3-5-23(17-25)24-6-4-8-26(18-24)36(46)47/h3-14,17-19,21,30,34,41-42,46-47H,15-16,20H2,1-2H3,(H,38,44)(H,39,45)
• InChIKey: QXVSUURKMRADRO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 147.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.98
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid (CID 78051326) is [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCNC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)C1NNC(C)N21.

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

The InChIKey is QXVSUURKMRADRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BClN6O5/c1-21-41-42-34-30(40-33(22-9-11-27(37)12-10-22)29-19-28(48-2)13-14-31(29)43(21)34)20-32(44)38-15-16-39-35(45)25-7-3-5-23(17-25)24-6-4-8-26(18-24)36(46)47/h3-14,17-19,21,30,34,41-42,46-47H,15-16,20H2,1-2H3,(H,38,44)(H,39,45).

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

[3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid has a molecular weight of 666.98 g/mol, XLogP of 2.44, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 78051326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).