2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide

C30H28BClN6O5 — CID 90368519

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide (PubChem CID 90368519) has the molecular formula C30H28BClN6O5 and a molecular weight of 598.86 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide
• PubChem CID: 90368519
• Molecular Formula: C30H28BClN6O5
• Molecular Weight: 598.86 g/mol
• Exact Mass: 598.19
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCc1ccc3c(c1)COB3O)c1nnc(C)n1-2
• InChI: InChI=1S/C30H28BClN6O5/c1-17-36-37-30-25(13-27(39)34-15-28(40)33-14-18-3-9-24-20(11-18)16-43-31(24)41)35-29(19-4-6-21(32)7-5-19)23-12-22(42-2)8-10-26(23)38(17)30/h3-12,25,41H,13-16H2,1-2H3,(H,33,40)(H,34,39)/t25-/m0/s1
• InChIKey: HGOWPSPDUQAZFQ-VWLOTQADSA-N
• XLogP: 2.17
• TPSA: 139.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.86
LogP ≤ 5	2.17
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 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide (CID 90368519) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCc1ccc3c(c1)COB3O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide?

The InChIKey is HGOWPSPDUQAZFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28BClN6O5/c1-17-36-37-30-25(13-27(39)34-15-28(40)33-14-18-3-9-24-20(11-18)16-43-31(24)41)35-29(19-4-6-21(32)7-5-19)23-12-22(42-2)8-10-26(23)38(17)30/h3-12,25,41H,13-16H2,1-2H3,(H,33,40)(H,34,39)/t25-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide has a molecular weight of 598.86 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 90368519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).