[5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate

C54H75N5O16S — CID 166914062

About [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate

[5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate (PubChem CID 166914062) has the molecular formula C54H75N5O16S and a molecular weight of 1082.28 g/mol. Its IUPAC name is [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate.

Molecular Properties

• Compound Name: [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate
• PubChem CID: 166914062
• Molecular Formula: C54H75N5O16S
• Molecular Weight: 1082.28 g/mol
• Exact Mass: 1081.49
• IUPAC Name: [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate
• SMILES: C=CC(=O)c1ccc(C(=O)NCC(C)(C)COCC(C)(C)COCc2cn(CC(C)(C)COCC(C)(C)CNC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OS(=O)(=O)Oc4ccc(CC)cc4)c3)nn2)cc1
• InChI: InChI=1S/C54H75N5O16S/c1-11-35-13-20-40(21-14-35)74-76(67,68)75-43-23-38(19-22-42(43)72-50-47(64)46(63)45(62)44(25-60)73-50)49(66)56-28-52(5,6)30-70-32-53(7,8)29-59-24-39(57-58-59)26-69-33-54(9,10)34-71-31-51(3,4)27-55-48(65)37-17-15-36(16-18-37)41(61)12-2/h12-24,44-47,50,60,62-64H,2,11,25-34H2,1,3-10H3,(H,55,65)(H,56,66)/t44-,45+,46+,47-,50-/m1/s1
• InChIKey: ATJHJSTWYIFCFE-BAURRPKYSA-N
• XLogP: 4.61
• TPSA: 285.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.28
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate?

The IUPAC name of [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate (CID 166914062) is [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate.

What is the SMILES notation for [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate?

The canonical SMILES for [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate is C=CC(=O)c1ccc(C(=O)NCC(C)(C)COCC(C)(C)COCc2cn(CC(C)(C)COCC(C)(C)CNC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OS(=O)(=O)Oc4ccc(CC)cc4)c3)nn2)cc1.

What is the InChIKey of [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate?

The InChIKey is ATJHJSTWYIFCFE-BAURRPKYSA-N. The full InChI is InChI=1S/C54H75N5O16S/c1-11-35-13-20-40(21-14-35)74-76(67,68)75-43-23-38(19-22-42(43)72-50-47(64)46(63)45(62)44(25-60)73-50)49(66)56-28-52(5,6)30-70-32-53(7,8)29-59-24-39(57-58-59)26-69-33-54(9,10)34-71-31-51(3,4)27-55-48(65)37-17-15-36(16-18-37)41(61)12-2/h12-24,44-47,50,60,62-64H,2,11,25-34H2,1,3-10H3,(H,55,65)(H,56,66)/t44-,45+,46+,47-,50-/m1/s1.

What are the key properties of [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate?

[5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate has a molecular weight of 1082.28 g/mol, XLogP of 4.61, 30 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate is sourced from PubChem (CID 166914062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).