3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C32H54N4O11S — CID 67032312

About 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 67032312) has the molecular formula C32H54N4O11S and a molecular weight of 702.87 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 67032312
• Molecular Formula: C32H54N4O11S
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.35
• IUPAC Name: 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(CCC(=O)N1CCN(CCOc2cc(CO)nc(CO)c2)CC1)SCC(=O)NCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C32H54N4O11S/c1-32(2,48-25-29(39)33-6-13-44-16-18-46-20-19-45-17-15-43-12-4-31(41)42)5-3-30(40)36-9-7-35(8-10-36)11-14-47-28-21-26(23-37)34-27(22-28)24-38/h21-22,37-38H,3-20,23-25H2,1-2H3,(H,33,39)(H,41,42)
• InChIKey: CZDAHMMCDMKXLW-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 189.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
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 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 67032312) is 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(CCC(=O)N1CCN(CCOc2cc(CO)nc(CO)c2)CC1)SCC(=O)NCCOCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is CZDAHMMCDMKXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O11S/c1-32(2,48-25-29(39)33-6-13-44-16-18-46-20-19-45-17-15-43-12-4-31(41)42)5-3-30(40)36-9-7-35(8-10-36)11-14-47-28-21-26(23-37)34-27(22-28)24-38/h21-22,37-38H,3-20,23-25H2,1-2H3,(H,33,39)(H,41,42).

What are the key properties of 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 702.87 g/mol, XLogP of 0.54, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 67032312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).