methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate

C29H50N2O10S — CID 158205396

About methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158205396) has the molecular formula C29H50N2O10S and a molecular weight of 618.79 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 158205396
• Molecular Formula: C29H50N2O10S
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.32
• IUPAC Name: methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COC(=O)CCOCCOCCOCCOCCCC(=O)CSC(C)(C)CN(C)CCOc1cc(CO)nc(CO)c1
• InChI: InChI=1S/C29H50N2O10S/c1-29(2,23-31(3)8-11-41-27-18-24(20-32)30-25(19-27)21-33)42-22-26(34)6-5-9-37-12-14-39-16-17-40-15-13-38-10-7-28(35)36-4/h18-19,32-33H,5-17,20-23H2,1-4H3
• InChIKey: XVDFSBPUECPEKV-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 146.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
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 methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 158205396) is methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOCCOCCCC(=O)CSC(C)(C)CN(C)CCOc1cc(CO)nc(CO)c1.

What is the InChIKey of methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is XVDFSBPUECPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O10S/c1-29(2,23-31(3)8-11-41-27-18-24(20-32)30-25(19-27)21-33)42-22-26(34)6-5-9-37-12-14-39-16-17-40-15-13-38-10-7-28(35)36-4/h18-19,32-33H,5-17,20-23H2,1-4H3.

What are the key properties of methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?

methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 618.79 g/mol, XLogP of 1.87, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158205396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).