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

C26H50N4O8 — CID 90207709

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

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 90207709) has the molecular formula C26H50N4O8 and a molecular weight of 546.71 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• PubChem CID: 90207709
• Molecular Formula: C26H50N4O8
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.36
• IUPAC Name: methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• SMILES: CCCN(CCN(C)CCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
• InChI: InChI=1S/C26H50N4O8/c1-7-12-28(21-22-30(15-10-25(33)37-5)16-11-26(34)38-6)19-17-27(2)18-20-29(13-8-23(31)35-3)14-9-24(32)36-4/h7-22H2,1-6H3
• InChIKey: WYWCBBGGMWPPNY-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 90207709) is methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

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

The canonical SMILES for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is CCCN(CCN(C)CCN(CCC(=O)OC)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-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?

The InChIKey is WYWCBBGGMWPPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O8/c1-7-12-28(21-22-30(15-10-25(33)37-5)16-11-26(34)38-6)19-17-27(2)18-20-29(13-8-23(31)35-3)14-9-24(32)36-4/h7-22H2,1-6H3.

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

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 546.71 g/mol, XLogP of 0.49, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 90207709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).