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

C29H27BClN7O4 — CID 90365198

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

[6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid (PubChem CID 90365198) has the molecular formula C29H27BClN7O4 and a molecular weight of 583.85 g/mol. Its IUPAC name is [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid.

Molecular Properties

• Compound Name: [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid
• PubChem CID: 90365198
• Molecular Formula: C29H27BClN7O4
• Molecular Weight: 583.85 g/mol
• Exact Mass: 583.19
• IUPAC Name: [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3nc(B(O)O)[nH]c3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C29H27BClN7O4/c1-16-36-37-28-24(15-26(39)32-12-11-17-3-9-22-23(13-17)35-29(34-22)30(40)41)33-27(18-4-6-19(31)7-5-18)21-14-20(42-2)8-10-25(21)38(16)28/h3-10,13-14,24,40-41H,11-12,15H2,1-2H3,(H,32,39)(H,34,35)/t24-/m0/s1
• InChIKey: HWYVURSNUFAHCX-DEOSSOPVSA-N
• XLogP: 2.43
• TPSA: 150.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	2.43
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 [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid?

The IUPAC name of [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid (CID 90365198) is [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid.

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

The canonical SMILES for [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3nc(B(O)O)[nH]c3c1)c1nnc(C)n1-2.

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

The InChIKey is HWYVURSNUFAHCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27BClN7O4/c1-16-36-37-28-24(15-26(39)32-12-11-17-3-9-22-23(13-17)35-29(34-22)30(40)41)33-27(18-4-6-19(31)7-5-18)21-14-20(42-2)8-10-25(21)38(16)28/h3-10,13-14,24,40-41H,11-12,15H2,1-2H3,(H,32,39)(H,34,35)/t24-/m0/s1.

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

[6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid has a molecular weight of 583.85 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid is sourced from PubChem (CID 90365198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).