methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

C60H116N4O8 — CID 90207701

About methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate

methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (PubChem CID 90207701) has the molecular formula C60H116N4O8 and a molecular weight of 1021.61 g/mol. Its IUPAC name is methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• PubChem CID: 90207701
• Molecular Formula: C60H116N4O8
• Molecular Weight: 1021.61 g/mol
• Exact Mass: 1020.88
• IUPAC Name: methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
• SMILES: CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN1CCN(CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CC1
• InChI: InChI=1S/C60H116N4O8/c1-5-8-11-14-17-20-23-26-29-32-35-54-70-58(66)39-43-61(42-38-57(65)69-4)46-48-63-50-52-64(53-51-63)49-47-62(44-40-59(67)71-55-36-33-30-27-24-21-18-15-12-9-6-2)45-41-60(68)72-56-37-34-31-28-25-22-19-16-13-10-7-3/h5-56H2,1-4H3
• InChIKey: CQPQPAJYHCUOOB-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 54
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.61
LogP ≤ 5	13.50
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-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate (CID 90207701) is methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate.

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

The canonical SMILES for methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN1CCN(CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CC1.

What is the InChIKey of methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate?

The InChIKey is CQPQPAJYHCUOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116N4O8/c1-5-8-11-14-17-20-23-26-29-32-35-54-70-58(66)39-43-61(42-38-57(65)69-4)46-48-63-50-52-64(53-51-63)49-47-62(44-40-59(67)71-55-36-33-30-27-24-21-18-15-12-9-6-2)45-41-60(68)72-56-37-34-31-28-25-22-19-16-13-10-7-3/h5-56H2,1-4H3.

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

methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate has a molecular weight of 1021.61 g/mol, XLogP of 13.50, 54 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate is sourced from PubChem (CID 90207701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).