sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate

C35H65N4NaO8 — CID 153428515

About sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate

sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate (PubChem CID 153428515) has the molecular formula C35H65N4NaO8 and a molecular weight of 692.91 g/mol. Its IUPAC name is sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate.

Molecular Properties

• Compound Name: sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
• PubChem CID: 153428515
• Molecular Formula: C35H65N4NaO8
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.47
• IUPAC Name: sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
• SMILES: CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NCCCOCCOCCOCCCNC.[Na+]
• InChI: InChI=1S/C35H66N4O8.Na/c1-3-4-5-6-7-8-9-10-11-12-13-18-32(40)39-23-14-17-31(39)35(44)38-30(19-20-33(41)42)34(43)37-22-16-25-46-27-29-47-28-26-45-24-15-21-36-2;/h30-31,36H,3-29H2,1-2H3,(H,37,43)(H,38,44)(H,41,42);/q;+1/p-1
• InChIKey: YCDHRDLHVDTBMS-UHFFFAOYSA-M
• XLogP: -0.14
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate?

The IUPAC name of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate (CID 153428515) is sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate.

What is the SMILES notation for sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate?

The canonical SMILES for sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate is CCCCCCCCCCCCCC(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NCCCOCCOCCOCCCNC.[Na+].

What is the InChIKey of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate?

The InChIKey is YCDHRDLHVDTBMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H66N4O8.Na/c1-3-4-5-6-7-8-9-10-11-12-13-18-32(40)39-23-14-17-31(39)35(44)38-30(19-20-33(41)42)34(43)37-22-16-25-46-27-29-47-28-26-45-24-15-21-36-2;/h30-31,36H,3-29H2,1-2H3,(H,37,43)(H,38,44)(H,41,42);/q;+1/p-1.

What are the key properties of sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate?

sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate has a molecular weight of 692.91 g/mol, XLogP of -0.14, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 153428515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).