[2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid

C32H30BClN6O5S — CID 90365294

About [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid

[2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid (PubChem CID 90365294) has the molecular formula C32H30BClN6O5S and a molecular weight of 656.96 g/mol. Its IUPAC name is [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid.

Molecular Properties

• Compound Name: [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid
• PubChem CID: 90365294
• Molecular Formula: C32H30BClN6O5S
• Molecular Weight: 656.96 g/mol
• Exact Mass: 656.18
• IUPAC Name: [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1cc3ccc(B(O)O)cc3s1)c1nnc(C)n1-2
• InChI: InChI=1S/C32H30BClN6O5S/c1-18-38-39-32-26(37-31(19-4-7-22(34)8-5-19)25-15-23(45-2)9-10-27(25)40(18)32)16-29(41)36-17-30(42)35-12-11-24-13-20-3-6-21(33(43)44)14-28(20)46-24/h3-10,13-15,26,43-44H,11-12,16-17H2,1-2H3,(H,35,42)(H,36,41)/t26-/m0/s1
• InChIKey: GLMJFAGKLWWBHY-SANMLTNESA-N
• XLogP: 2.89
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.96
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid?

The IUPAC name of [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid (CID 90365294) is [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid.

What is the SMILES notation for [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid?

The canonical SMILES for [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1cc3ccc(B(O)O)cc3s1)c1nnc(C)n1-2.

What is the InChIKey of [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid?

The InChIKey is GLMJFAGKLWWBHY-SANMLTNESA-N. The full InChI is InChI=1S/C32H30BClN6O5S/c1-18-38-39-32-26(37-31(19-4-7-22(34)8-5-19)25-15-23(45-2)9-10-27(25)40(18)32)16-29(41)36-17-30(42)35-12-11-24-13-20-3-6-21(33(43)44)14-28(20)46-24/h3-10,13-15,26,43-44H,11-12,16-17H2,1-2H3,(H,35,42)(H,36,41)/t26-/m0/s1.

What are the key properties of [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid?

[2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid has a molecular weight of 656.96 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid is sourced from PubChem (CID 90365294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).