3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate

C30H59N3O10 — CID 176880703

About 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate

3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate (PubChem CID 176880703) has the molecular formula C30H59N3O10 and a molecular weight of 621.81 g/mol. Its IUPAC name is 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate.

Molecular Properties

• Compound Name: 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
• PubChem CID: 176880703
• Molecular Formula: C30H59N3O10
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.42
• IUPAC Name: 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
• SMILES: CCOC(=O)CCN(CCCCCO)CCC(=O)OC(C)CCOC(=O)CCNCCCOCCOCCOCCCN
• InChI: InChI=1S/C30H59N3O10/c1-3-41-29(36)10-17-33(16-5-4-6-19-34)18-11-30(37)43-27(2)12-22-42-28(35)9-15-32-14-8-21-39-24-26-40-25-23-38-20-7-13-31/h27,32,34H,3-26,31H2,1-2H3
• InChIKey: GVCGYQDETAGBFV-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 168.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate?

The IUPAC name of 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate (CID 176880703) is 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate.

What is the SMILES notation for 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate?

The canonical SMILES for 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate is CCOC(=O)CCN(CCCCCO)CCC(=O)OC(C)CCOC(=O)CCNCCCOCCOCCOCCCN.

What is the InChIKey of 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate?

The InChIKey is GVCGYQDETAGBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O10/c1-3-41-29(36)10-17-33(16-5-4-6-19-34)18-11-30(37)43-27(2)12-22-42-28(35)9-15-32-14-8-21-39-24-26-40-25-23-38-20-7-13-31/h27,32,34H,3-26,31H2,1-2H3.

What are the key properties of 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate?

3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate has a molecular weight of 621.81 g/mol, XLogP of 1.43, 32 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate is sourced from PubChem (CID 176880703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).