[4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid

C30H29BClN5O5 — CID 157409873

About [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid

[4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid (PubChem CID 157409873) has the molecular formula C30H29BClN5O5 and a molecular weight of 585.86 g/mol. Its IUPAC name is [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid
• PubChem CID: 157409873
• Molecular Formula: C30H29BClN5O5
• Molecular Weight: 585.86 g/mol
• Exact Mass: 585.20
• IUPAC Name: [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Cc3ccc(B(O)O)cc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C30H29BClN5O5/c1-3-33-28(39)16-26-30-36-35-18(2)37(30)27-13-12-24(15-25(27)29(34-26)20-6-10-22(32)11-7-20)42-17-23(38)14-19-4-8-21(9-5-19)31(40)41/h4-13,15,26,40-41H,3,14,16-17H2,1-2H3,(H,33,39)/t26-/m0/s1
• InChIKey: BODPBUDIJVYHGJ-SANMLTNESA-N
• XLogP: 2.52
• TPSA: 138.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.86
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid?

The IUPAC name of [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid (CID 157409873) is [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid.

What is the SMILES notation for [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid?

The canonical SMILES for [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Cc3ccc(B(O)O)cc3)ccc2-n2c(C)nnc21.

What is the InChIKey of [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid?

The InChIKey is BODPBUDIJVYHGJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H29BClN5O5/c1-3-33-28(39)16-26-30-36-35-18(2)37(30)27-13-12-24(15-25(27)29(34-26)20-6-10-22(32)11-7-20)42-17-23(38)14-19-4-8-21(9-5-19)31(40)41/h4-13,15,26,40-41H,3,14,16-17H2,1-2H3,(H,33,39)/t26-/m0/s1.

What are the key properties of [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid?

[4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid has a molecular weight of 585.86 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[(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]-2-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 157409873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).