[3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid

C34H38BClN6O7 — CID 144853340

About [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid

[3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid (PubChem CID 144853340) has the molecular formula C34H38BClN6O7 and a molecular weight of 688.98 g/mol. Its IUPAC name is [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
• PubChem CID: 144853340
• Molecular Formula: C34H38BClN6O7
• Molecular Weight: 688.98 g/mol
• Exact Mass: 688.26
• IUPAC Name: [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCNC(=O)c3cccc(B(O)O)c3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C34H38BClN6O7/c1-3-37-31(43)21-29-33-41-40-22(2)42(33)30-12-11-27(20-28(30)32(39-29)23-7-9-26(36)10-8-23)49-18-17-48-16-15-47-14-13-38-34(44)24-5-4-6-25(19-24)35(45)46/h4-12,19-20,29,45-46H,3,13-18,21H2,1-2H3,(H,37,43)(H,38,44)/t29-/m0/s1
• InChIKey: CAFYTGNJBBOWHE-LJAQVGFWSA-N
• XLogP: 2.17
• TPSA: 169.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.98
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The IUPAC name of [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid (CID 144853340) is [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid.

What is the SMILES notation for [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The canonical SMILES for [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCNC(=O)c3cccc(B(O)O)c3)ccc2-n2c(C)nnc21.

What is the InChIKey of [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

The InChIKey is CAFYTGNJBBOWHE-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H38BClN6O7/c1-3-37-31(43)21-29-33-41-40-22(2)42(33)30-12-11-27(20-28(30)32(39-29)23-7-9-26(36)10-8-23)49-18-17-48-16-15-47-14-13-38-34(44)24-5-4-6-25(19-24)35(45)46/h4-12,19-20,29,45-46H,3,13-18,21H2,1-2H3,(H,37,43)(H,38,44)/t29-/m0/s1.

What are the key properties of [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid?

[3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 688.98 g/mol, XLogP of 2.17, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 144853340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).