methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C62H120N4O8 — CID 90207822

About methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 90207822) has the molecular formula C62H120N4O8 and a molecular weight of 1049.66 g/mol. Its IUPAC name is methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• PubChem CID: 90207822
• Molecular Formula: C62H120N4O8
• Molecular Weight: 1049.66 g/mol
• Exact Mass: 1048.91
• IUPAC Name: methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCCC)CCN1C[C@H](C)N(CCN(CCC(=O)OC)CCC(=O)OCCCCCCCCCCCCC)C[C@H]1C
• InChI: InChI=1S/C62H120N4O8/c1-7-10-13-16-19-22-25-28-31-34-37-52-72-60(68)41-45-63(44-40-59(67)71-6)48-50-65-55-58(5)66(56-57(65)4)51-49-64(46-42-61(69)73-53-38-35-32-29-26-23-20-17-14-11-8-2)47-43-62(70)74-54-39-36-33-30-27-24-21-18-15-12-9-3/h57-58H,7-56H2,1-6H3/t57-,58+/m0/s1
• InChIKey: WZFAOAFELGUEMI-GMXNEKCESA-N
• XLogP: 14.28
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 54
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.66
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 90207822) is methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

What is the SMILES notation for methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The canonical SMILES for methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCCC)CCN1C[C@H](C)N(CCN(CCC(=O)OC)CCC(=O)OCCCCCCCCCCCCC)C[C@H]1C.

What is the InChIKey of methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The InChIKey is WZFAOAFELGUEMI-GMXNEKCESA-N. The full InChI is InChI=1S/C62H120N4O8/c1-7-10-13-16-19-22-25-28-31-34-37-52-72-60(68)41-45-63(44-40-59(67)71-6)48-50-65-55-58(5)66(56-57(65)4)51-49-64(46-42-61(69)73-53-38-35-32-29-26-23-20-17-14-11-8-2)47-43-62(70)74-54-39-36-33-30-27-24-21-18-15-12-9-3/h57-58H,7-56H2,1-6H3/t57-,58+/m0/s1.

What are the key properties of methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1049.66 g/mol, XLogP of 14.28, 54 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 90207822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).