2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate

C74H113N7O17 — CID 177070200

About 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate

2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate (PubChem CID 177070200) has the molecular formula C74H113N7O17 and a molecular weight of 1372.75 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate
• PubChem CID: 177070200
• Molecular Formula: C74H113N7O17
• Molecular Weight: 1372.75 g/mol
• Exact Mass: 1371.82
• IUPAC Name: 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate
• SMILES: CC(C)(c1ccc(OCCOCCOC(=O)CCNCCN2CCNCC2)cc1)c1ccc(OCCOCCOC(=O)CCN(CCCCO)CCC(=O)OCCOCCOc2ccc(C(C)(C)c3ccc(OCCOCCOC(=O)CCNCCN4CCNCC4)cc3)cc2)cc1
• InChI: InChI=1S/C74H113N7O17/c1-73(2,61-7-15-65(16-8-61)91-53-45-87-49-57-95-69(83)23-27-75-29-38-80-40-31-77-32-41-80)63-11-19-67(20-12-63)93-55-47-89-51-59-97-71(85)25-36-79(35-5-6-44-82)37-26-72(86)98-60-52-90-48-56-94-68-21-13-64(14-22-68)74(3,4)62-9-17-66(18-10-62)92-54-46-88-50-58-96-70(84)24-28-76-30-39-81-42-33-78-34-43-81/h7-22,75-78,82H,5-6,23-60H2,1-4H3
• InChIKey: CGSAHPNFLXRWGN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 257.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.75
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate?

The IUPAC name of 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate (CID 177070200) is 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate.

What is the SMILES notation for 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate?

The canonical SMILES for 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate is CC(C)(c1ccc(OCCOCCOC(=O)CCNCCN2CCNCC2)cc1)c1ccc(OCCOCCOC(=O)CCN(CCCCO)CCC(=O)OCCOCCOc2ccc(C(C)(C)c3ccc(OCCOCCOC(=O)CCNCCN4CCNCC4)cc3)cc2)cc1.

What is the InChIKey of 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate?

The InChIKey is CGSAHPNFLXRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H113N7O17/c1-73(2,61-7-15-65(16-8-61)91-53-45-87-49-57-95-69(83)23-27-75-29-38-80-40-31-77-32-41-80)63-11-19-67(20-12-63)93-55-47-89-51-59-97-71(85)25-36-79(35-5-6-44-82)37-26-72(86)98-60-52-90-48-56-94-68-21-13-64(14-22-68)74(3,4)62-9-17-66(18-10-62)92-54-46-88-50-58-96-70(84)24-28-76-30-39-81-42-33-78-34-43-81/h7-22,75-78,82H,5-6,23-60H2,1-4H3.

What are the key properties of 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate?

2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate has a molecular weight of 1372.75 g/mol, XLogP of 5.42, 54 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[4-[2-[2-[3-[4-hydroxybutyl-[3-oxo-3-[2-[2-[4-[2-[4-[2-[2-[3-(2-piperazin-1-ylethylamino)propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propyl]amino]propanoyloxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 3-(2-piperazin-1-ylethylamino)propanoate is sourced from PubChem (CID 177070200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).