N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide

C29H54N4O8 — CID 154643325

About N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide

N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide (PubChem CID 154643325) has the molecular formula C29H54N4O8 and a molecular weight of 586.77 g/mol. Its IUPAC name is N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide.

Molecular Properties

• Compound Name: N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide
• PubChem CID: 154643325
• Molecular Formula: C29H54N4O8
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.39
• IUPAC Name: N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide
• SMILES: C#CCOCCOCCNC(=O)CCC(CC)(CCCCO)NC(=O)CCCC(=O)NCCCCCCO.NC=O
• InChI: InChI=1S/C28H51N3O7.CH3NO/c1-3-21-37-23-24-38-22-18-30-26(35)14-16-28(4-2,15-7-10-20-33)31-27(36)13-11-12-25(34)29-17-8-5-6-9-19-32;2-1-3/h1,32-33H,4-24H2,2H3,(H,29,34)(H,30,35)(H,31,36);1H,(H2,2,3)
• InChIKey: BSDSMVVNYOTQPU-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 189.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide?

The IUPAC name of N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide (CID 154643325) is N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide.

What is the SMILES notation for N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide?

The canonical SMILES for N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide is C#CCOCCOCCNC(=O)CCC(CC)(CCCCO)NC(=O)CCCC(=O)NCCCCCCO.NC=O.

What is the InChIKey of N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide?

The InChIKey is BSDSMVVNYOTQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O7.CH3NO/c1-3-21-37-23-24-38-22-18-30-26(35)14-16-28(4-2,15-7-10-20-33)31-27(36)13-11-12-25(34)29-17-8-5-6-9-19-32;2-1-3/h1,32-33H,4-24H2,2H3,(H,29,34)(H,30,35)(H,31,36);1H,(H2,2,3).

What are the key properties of N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide?

N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide has a molecular weight of 586.77 g/mol, XLogP of 0.92, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-ethyl-8-hydroxy-1-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethylamino]octan-4-yl]-N-(6-hydroxyhexyl)pentanediamide;formamide is sourced from PubChem (CID 154643325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).