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

C26H48N4O10 — CID 88970270

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

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate (PubChem CID 88970270) has the molecular formula C26H48N4O10 and a molecular weight of 576.69 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
• PubChem CID: 88970270
• Molecular Formula: C26H48N4O10
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.34
• IUPAC Name: methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
• SMILES: COC(=O)CCNCCN(CCC(=O)OC)CCN(CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C26H48N4O10/c1-36-22(31)6-11-27-12-17-29(15-9-25(34)39-4)19-21-30(16-10-26(35)40-5)20-18-28(13-7-23(32)37-2)14-8-24(33)38-3/h27H,6-21H2,1-5H3
• InChIKey: XUDWKKPVATXAPI-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 153.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate (CID 88970270) is methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate.

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

The canonical SMILES for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate is COC(=O)CCNCCN(CCC(=O)OC)CCN(CCC(=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-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate?

The InChIKey is XUDWKKPVATXAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O10/c1-36-22(31)6-11-27-12-17-29(15-9-25(34)39-4)19-21-30(16-10-26(35)40-5)20-18-28(13-7-23(32)37-2)14-8-24(33)38-3/h27H,6-21H2,1-5H3.

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

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate has a molecular weight of 576.69 g/mol, XLogP of -0.70, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate is sourced from PubChem (CID 88970270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).