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

C36H35BN6O5 — CID 144547499

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

[3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid (PubChem CID 144547499) has the molecular formula C36H35BN6O5 and a molecular weight of 642.53 g/mol. Its IUPAC name is [3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[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-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
• PubChem CID: 144547499
• Molecular Formula: C36H35BN6O5
• Molecular Weight: 642.53 g/mol
• Exact Mass: 642.28
• IUPAC Name: [3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(C)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C36H35BN6O5/c1-22-10-12-24(13-11-22)34-30-20-29(48-3)14-15-32(30)43-23(2)41-42-35(43)31(40-34)21-33(44)38-16-17-39-36(45)27-8-4-6-25(18-27)26-7-5-9-28(19-26)37(46)47/h4-15,18-20,31,46-47H,16-17,21H2,1-3H3,(H,38,44)(H,39,45)/t31-/m0/s1
• InChIKey: ZWTLOMSONYAOOH-HKBQPEDESA-N
• XLogP: 3.07
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.53
LogP ≤ 5	3.07
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 [3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[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-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid (CID 144547499) is [3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[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-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[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-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid is COc1ccc2c(c1)C(c1ccc(C)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)c1nnc(C)n1-2.

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

The InChIKey is ZWTLOMSONYAOOH-HKBQPEDESA-N. The full InChI is InChI=1S/C36H35BN6O5/c1-22-10-12-24(13-11-22)34-30-20-29(48-3)14-15-32(30)43-23(2)41-42-35(43)31(40-34)21-33(44)38-16-17-39-36(45)27-8-4-6-25(18-27)26-7-5-9-28(19-26)37(46)47/h4-15,18-20,31,46-47H,16-17,21H2,1-3H3,(H,38,44)(H,39,45)/t31-/m0/s1.

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

[3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid has a molecular weight of 642.53 g/mol, XLogP of 3.07, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 144547499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).