methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

C48H60N10O6 — CID 66598733

About methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (PubChem CID 66598733) has the molecular formula C48H60N10O6 and a molecular weight of 873.07 g/mol. Its IUPAC name is methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
• PubChem CID: 66598733
• Molecular Formula: C48H60N10O6
• Molecular Weight: 873.07 g/mol
• Exact Mass: 872.47
• IUPAC Name: methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
• SMILES: COC(=O)C(C)(C)CC(c1ccccc1)n1cc(CN(Cc2cn(C(CC(C)(C)C(=O)OC)c3ccccc3)nn2)Cc2cn(C(CC(C)(C)C(=O)OC)c3ccccc3)nn2)nn1
• InChI: InChI=1S/C48H60N10O6/c1-46(2,43(59)62-7)25-40(34-19-13-10-14-20-34)56-31-37(49-52-56)28-55(29-38-32-57(53-50-38)41(35-21-15-11-16-22-35)26-47(3,4)44(60)63-8)30-39-33-58(54-51-39)42(36-23-17-12-18-24-36)27-48(5,6)45(61)64-9/h10-24,31-33,40-42H,25-30H2,1-9H3
• InChIKey: WIJQBRCPLRPRHC-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 174.27 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?

The IUPAC name of methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (CID 66598733) is methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.

What is the SMILES notation for methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?

The canonical SMILES for methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is COC(=O)C(C)(C)CC(c1ccccc1)n1cc(CN(Cc2cn(C(CC(C)(C)C(=O)OC)c3ccccc3)nn2)Cc2cn(C(CC(C)(C)C(=O)OC)c3ccccc3)nn2)nn1.

What is the InChIKey of methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?

The InChIKey is WIJQBRCPLRPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N10O6/c1-46(2,43(59)62-7)25-40(34-19-13-10-14-20-34)56-31-37(49-52-56)28-55(29-38-32-57(53-50-38)41(35-21-15-11-16-22-35)26-47(3,4)44(60)63-8)30-39-33-58(54-51-39)42(36-23-17-12-18-24-36)27-48(5,6)45(61)64-9/h10-24,31-33,40-42H,25-30H2,1-9H3.

What are the key properties of methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?

methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 873.07 g/mol, XLogP of 7.20, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[bis[[1-(4-methoxy-3,3-dimethyl-4-oxo-1-phenylbutyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 66598733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).