2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide

C42H51ClN8O7S — CID 71291117

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide (PubChem CID 71291117) has the molecular formula C42H51ClN8O7S and a molecular weight of 847.44 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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide
• PubChem CID: 71291117
• Molecular Formula: C42H51ClN8O7S
• Molecular Weight: 847.44 g/mol
• Exact Mass: 846.33
• 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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCOCCOCCCNCCNS(=O)(=O)c1cc(-c3c(C)noc3C)ccc1C)c1nnc(C)n1-2
• InChI: InChI=1S/C42H51ClN8O7S/c1-27-8-9-32(40-28(2)50-58-29(40)3)24-38(27)59(53,54)46-19-18-44-16-6-20-56-22-23-57-21-7-17-45-39(52)26-36-42-49-48-30(4)51(42)37-15-14-34(55-5)25-35(37)41(47-36)31-10-12-33(43)13-11-31/h8-15,24-25,36,44,46H,6-7,16-23,26H2,1-5H3,(H,45,52)/t36-/m0/s1
• InChIKey: XJJICNREIIVKNN-BHVANESWSA-N
• XLogP: 5.60
• TPSA: 184.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide (CID 71291117) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCOCCOCCCNCCNS(=O)(=O)c1cc(-c3c(C)noc3C)ccc1C)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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide?

The InChIKey is XJJICNREIIVKNN-BHVANESWSA-N. The full InChI is InChI=1S/C42H51ClN8O7S/c1-27-8-9-32(40-28(2)50-58-29(40)3)24-38(27)59(53,54)46-19-18-44-16-6-20-56-22-23-57-21-7-17-45-39(52)26-36-42-49-48-30(4)51(42)37-15-14-34(55-5)25-35(37)41(47-36)31-10-12-33(43)13-11-31/h8-15,24-25,36,44,46H,6-7,16-23,26H2,1-5H3,(H,45,52)/t36-/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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide has a molecular weight of 847.44 g/mol, XLogP of 5.60, 21 rotatable bonds, 3 hydrogen bond donors, and 13 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-[3-[2-[3-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]ethylamino]propoxy]ethoxy]propyl]acetamide is sourced from PubChem (CID 71291117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).