methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C36H54N2O12S — CID 167165933

About methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167165933) has the molecular formula C36H54N2O12S and a molecular weight of 738.90 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 167165933
• Molecular Formula: C36H54N2O12S
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.34
• IUPAC Name: methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COC(=O)CCOCCOCCOCCOCCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(O)OC(C)(C)C)cc3)CC2)cc1
• InChI: InChI=1S/C36H54N2O12S/c1-36(2,3)50-34(40)27-37-35(41)30-7-11-32(12-8-30)51(42,43)38-16-13-29(14-17-38)28-5-9-31(10-6-28)49-26-25-48-24-23-47-22-21-46-20-19-45-18-15-33(39)44-4/h5-12,29,34,40H,13-27H2,1-4H3,(H,37,41)
• InChIKey: DXFLUOFHZRVDNI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.90
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 167165933) is methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOCCOCCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(O)OC(C)(C)C)cc3)CC2)cc1.

What is the InChIKey of methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is DXFLUOFHZRVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O12S/c1-36(2,3)50-34(40)27-37-35(41)30-7-11-32(12-8-30)51(42,43)38-16-13-29(14-17-38)28-5-9-31(10-6-28)49-26-25-48-24-23-47-22-21-46-20-19-45-18-15-33(39)44-4/h5-12,29,34,40H,13-27H2,1-4H3,(H,37,41).

What are the key properties of methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 738.90 g/mol, XLogP of 3.13, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[2-[4-[1-[4-[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167165933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).