[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]ethylcarbamoyl]naphthalen-1-yl]boronic acid

C33H30BClN6O5 — CID 90365331

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]ethylcarbamoyl]naphthalen-1-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]ethylcarbamoyl]naphthalen-1-yl]boronic acid (PubChem CID 90365331) has the molecular formula C33H30BClN6O5 and a molecular weight of 636.91 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]ethylcarbamoyl]naphthalen-1-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]ethylcarbamoyl]naphthalen-1-yl]boronic acid
• PubChem CID: 90365331
• Molecular Formula: C33H30BClN6O5
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.21
• 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]ethylcarbamoyl]naphthalen-1-yl]boronic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc3c(B(O)O)cccc3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C33H30BClN6O5/c1-19-39-40-32-28(38-31(20-6-9-23(35)10-7-20)26-17-24(46-2)11-13-29(26)41(19)32)18-30(42)36-14-15-37-33(43)22-8-12-25-21(16-22)4-3-5-27(25)34(44)45/h3-13,16-17,28,44-45H,14-15,18H2,1-2H3,(H,36,42)(H,37,43)/t28-/m0/s1
• InChIKey: PDABKGSERPAVLG-NDEPHWFRSA-N
• XLogP: 2.90
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]ethylcarbamoyl]naphthalen-1-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]ethylcarbamoyl]naphthalen-1-yl]boronic acid (CID 90365331) 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]ethylcarbamoyl]naphthalen-1-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]ethylcarbamoyl]naphthalen-1-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]ethylcarbamoyl]naphthalen-1-yl]boronic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc3c(B(O)O)cccc3c1)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]ethylcarbamoyl]naphthalen-1-yl]boronic acid?

The InChIKey is PDABKGSERPAVLG-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H30BClN6O5/c1-19-39-40-32-28(38-31(20-6-9-23(35)10-7-20)26-17-24(46-2)11-13-29(26)41(19)32)18-30(42)36-14-15-37-33(43)22-8-12-25-21(16-22)4-3-5-27(25)34(44)45/h3-13,16-17,28,44-45H,14-15,18H2,1-2H3,(H,36,42)(H,37,43)/t28-/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]ethylcarbamoyl]naphthalen-1-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]ethylcarbamoyl]naphthalen-1-yl]boronic acid has a molecular weight of 636.91 g/mol, XLogP of 2.90, 9 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]ethylcarbamoyl]naphthalen-1-yl]boronic acid is sourced from PubChem (CID 90365331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).