[3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid

C32H34BClN6O5 — CID 71291602

About [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid

[3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid (PubChem CID 71291602) has the molecular formula C32H34BClN6O5 and a molecular weight of 628.93 g/mol. Its IUPAC name is [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid
• PubChem CID: 71291602
• Molecular Formula: C32H34BClN6O5
• Molecular Weight: 628.93 g/mol
• Exact Mass: 628.24
• IUPAC Name: [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)c3cccc(B(O)O)c3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C32H34BClN6O5/c1-3-35-29(41)19-27-31-39-38-20(2)40(31)28-14-13-25(18-26(28)30(37-27)21-9-11-24(34)12-10-21)45-16-5-4-15-36-32(42)22-7-6-8-23(17-22)33(43)44/h6-14,17-18,27,43-44H,3-5,15-16,19H2,1-2H3,(H,35,41)(H,36,42)/t27-/m0/s1
• InChIKey: IXFBYZTULZRCRQ-MHZLTWQESA-N
• XLogP: 2.92
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.93
LogP ≤ 5	2.92
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-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid?

The IUPAC name of [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid (CID 71291602) is [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid.

What is the SMILES notation for [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid?

The canonical SMILES for [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)c3cccc(B(O)O)c3)ccc2-n2c(C)nnc21.

What is the InChIKey of [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid?

The InChIKey is IXFBYZTULZRCRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34BClN6O5/c1-3-35-29(41)19-27-31-39-38-20(2)40(31)28-14-13-25(18-26(28)30(37-27)21-9-11-24(34)12-10-21)45-16-5-4-15-36-32(42)22-7-6-8-23(17-22)33(43)44/h6-14,17-18,27,43-44H,3-5,15-16,19H2,1-2H3,(H,35,41)(H,36,42)/t27-/m0/s1.

What are the key properties of [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid?

[3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid has a molecular weight of 628.93 g/mol, XLogP of 2.92, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 71291602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).