N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide

C112H206N4O37 — CID 158419828

About N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide

N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide (PubChem CID 158419828) has the molecular formula C112H206N4O37 and a molecular weight of 2200.87 g/mol. Its IUPAC name is N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide
• PubChem CID: 158419828
• Molecular Formula: C112H206N4O37
• Molecular Weight: 2200.87 g/mol
• Exact Mass: 2199.44
• IUPAC Name: N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide
• SMILES: CCCOCCC(=O)NC(COCCC(=O)NCCOCCC(=O)CC(COCCCCCCOC)(COCCCCCCOC)COCCC(=O)CCCOC)(COCCC(=O)NCCOCCC(=O)CC(COCCCCCCOC)(COCCCCCCOC)COCCC(=O)CCCOC)COCCC(=O)NCCOCCC(=O)CC(COCCC(=O)CCCOC)(COCCC(=O)CCCOC)COCCC(=O)CCCOC
• InChI: InChI=1S/C112H206N4O37/c1-11-53-138-75-49-108(128)116-112(94-151-76-46-105(125)113-50-79-139-67-43-102(122)82-109(85-142-63-24-16-12-20-54-129-2,86-143-64-25-17-13-21-55-130-3)89-146-70-38-97(117)33-28-58-133-6,95-152-77-47-106(126)114-51-80-140-68-44-103(123)83-110(87-144-65-26-18-14-22-56-131-4,88-145-66-27-19-15-23-57-132-5)90-147-71-39-98(118)34-29-59-134-7)96-153-78-48-107(127)115-52-81-141-69-45-104(124)84-111(91-148-72-40-99(119)35-30-60-135-8,92-149-73-41-100(120)36-31-61-136-9)93-150-74-42-101(121)37-32-62-137-10/h11-96H2,1-10H3,(H,113,125)(H,114,126)(H,115,127)(H,116,128)
• InChIKey: WLLICIDWPZKBPQ-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 483.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 126
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.87
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide?

The IUPAC name of N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide (CID 158419828) is N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide.

What is the SMILES notation for N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide?

The canonical SMILES for N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide is CCCOCCC(=O)NC(COCCC(=O)NCCOCCC(=O)CC(COCCCCCCOC)(COCCCCCCOC)COCCC(=O)CCCOC)(COCCC(=O)NCCOCCC(=O)CC(COCCCCCCOC)(COCCCCCCOC)COCCC(=O)CCCOC)COCCC(=O)NCCOCCC(=O)CC(COCCC(=O)CCCOC)(COCCC(=O)CCCOC)COCCC(=O)CCCOC.

What is the InChIKey of N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide?

The InChIKey is WLLICIDWPZKBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H206N4O37/c1-11-53-138-75-49-108(128)116-112(94-151-76-46-105(125)113-50-79-139-67-43-102(122)82-109(85-142-63-24-16-12-20-54-129-2,86-143-64-25-17-13-21-55-130-3)89-146-70-38-97(117)33-28-58-133-6,95-152-77-47-106(126)114-51-80-140-68-44-103(123)83-110(87-144-65-26-18-14-22-56-131-4,88-145-66-27-19-15-23-57-132-5)90-147-71-39-98(118)34-29-59-134-7)96-153-78-48-107(127)115-52-81-141-69-45-104(124)84-111(91-148-72-40-99(119)35-30-60-135-8,92-149-73-41-100(120)36-31-61-136-9)93-150-74-42-101(121)37-32-62-137-10/h11-96H2,1-10H3,(H,113,125)(H,114,126)(H,115,127)(H,116,128).

What are the key properties of N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide?

N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide has a molecular weight of 2200.87 g/mol, XLogP of 11.19, 126 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide is sourced from PubChem (CID 158419828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).