N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide

C40H68N6O13 — CID 59248235

About N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide

N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide (PubChem CID 59248235) has the molecular formula C40H68N6O13 and a molecular weight of 841.01 g/mol. Its IUPAC name is N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide
• PubChem CID: 59248235
• Molecular Formula: C40H68N6O13
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.48
• IUPAC Name: N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide
• SMILES: C=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)CC)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)CC
• InChI: InChI=1S/C40H68N6O13/c1-7-33(47)41-13-19-53-25-39(26-54-20-14-42-34(48)8-2,27-55-21-15-43-35(49)9-3)31-59-32-40(28-56-22-16-44-36(50)10-4,29-57-23-17-45-37(51)11-5)30-58-24-18-46-38(52)12-6/h7-8,10-11H,1-2,4-5,9,12-32H2,3,6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52)
• InChIKey: KVEINUPESPWEHQ-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 239.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?

The IUPAC name of N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide (CID 59248235) is N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide.

What is the SMILES notation for N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?

The canonical SMILES for N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide is C=CC(=O)NCCOCC(COCCNC(=O)C=C)(COCCNC(=O)CC)COCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)CC.

What is the InChIKey of N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?

The InChIKey is KVEINUPESPWEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N6O13/c1-7-33(47)41-13-19-53-25-39(26-54-20-14-42-34(48)8-2,27-55-21-15-43-35(49)9-3)31-59-32-40(28-56-22-16-44-36(50)10-4,29-57-23-17-45-37(51)11-5)30-58-24-18-46-38(52)12-6/h7-8,10-11H,1-2,4-5,9,12-32H2,3,6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H,46,52).

What are the key properties of N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide?

N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide has a molecular weight of 841.01 g/mol, XLogP of -0.66, 40 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[2-(propanoylamino)ethoxymethyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]methyl]-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]propanamide is sourced from PubChem (CID 59248235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).