methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate

C24H48N4O6 — CID 90207729

About methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate (PubChem CID 90207729) has the molecular formula C24H48N4O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate
• PubChem CID: 90207729
• Molecular Formula: C24H48N4O6
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.36
• IUPAC Name: methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate
• SMILES: CCCCCN(CCN(C)CCNCCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C24H48N4O6/c1-6-7-8-14-27(19-18-26(2)17-13-25-12-9-22(29)32-3)20-21-28(15-10-23(30)33-4)16-11-24(31)34-5/h25H,6-21H2,1-5H3
• InChIKey: KJWQFDJPACFDFT-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate (CID 90207729) is methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate is CCCCCN(CCN(C)CCNCCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC.

What is the InChIKey of methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate?

The InChIKey is KJWQFDJPACFDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O6/c1-6-7-8-14-27(19-18-26(2)17-13-25-12-9-22(29)32-3)20-21-28(15-10-23(30)33-4)16-11-24(31)34-5/h25H,6-21H2,1-5H3.

What are the key properties of methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate?

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate has a molecular weight of 488.67 g/mol, XLogP of 0.99, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-pentylamino]ethyl-methylamino]ethylamino]propanoate is sourced from PubChem (CID 90207729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).