methane;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

C49H64N10O6 — CID 161353730

About methane;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

methane;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 161353730) has the molecular formula C49H64N10O6 and a molecular weight of 889.12 g/mol. Its IUPAC name is methane;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: methane;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: 161353730
• Molecular Formula: C49H64N10O6
• Molecular Weight: 889.12 g/mol
• Exact Mass: 888.50
• IUPAC Name: methane;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: C.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.CH4/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;1H4
• InChIKey: VOGITOQMFMIODX-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 174.27 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.12
LogP ≤ 5	7.84
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 methane;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 methane;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 161353730) is methane;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 methane;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 methane;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 C.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 methane;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 VOGITOQMFMIODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N10O6.CH4/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;1H4.

What are the key properties of methane;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?

methane;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 889.12 g/mol, XLogP of 7.84, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methane;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 161353730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).