(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid

C58H106N4O17 — CID 163991673

About (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid

(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid (PubChem CID 163991673) has the molecular formula C58H106N4O17 and a molecular weight of 1131.50 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
• PubChem CID: 163991673
• Molecular Formula: C58H106N4O17
• Molecular Weight: 1131.50 g/mol
• Exact Mass: 1130.76
• IUPAC Name: (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(C)=O)C(=O)O
• InChI: InChI=1S/C58H106N4O17/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-54(66)62-53(58(70)71)29-28-51(64)25-22-33-72-37-42-77-47-56(68)60-31-35-74-39-41-76-45-52(65)26-23-34-73-38-43-78-48-57(69)61-32-36-75-40-44-79-46-55(67)59-30-21-20-24-50(5-2)49(3)63/h50,53H,4-48H2,1-3H3,(H,59,67)(H,60,68)(H,61,69)(H,62,66)(H,70,71)/t50?,53-/m0/s1
• InChIKey: UBDSQTRWTGPPGB-FCJZNNNASA-N
• XLogP: 6.56
• TPSA: 278.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 62
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.50
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid (CID 163991673) is (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(C)=O)C(=O)O.

What is the InChIKey of (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

The InChIKey is UBDSQTRWTGPPGB-FCJZNNNASA-N. The full InChI is InChI=1S/C58H106N4O17/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-54(66)62-53(58(70)71)29-28-51(64)25-22-33-72-37-42-77-47-56(68)60-31-35-74-39-41-76-45-52(65)26-23-34-73-38-43-78-48-57(69)61-32-36-75-40-44-79-46-55(67)59-30-21-20-24-50(5-2)49(3)63/h50,53H,4-48H2,1-3H3,(H,59,67)(H,60,68)(H,61,69)(H,62,66)(H,70,71)/t50?,53-/m0/s1.

What are the key properties of (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid?

(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid has a molecular weight of 1131.50 g/mol, XLogP of 6.56, 62 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid is sourced from PubChem (CID 163991673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).