N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide

C26H40N4O7 — CID 139546832

About N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide

N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide (PubChem CID 139546832) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide
• PubChem CID: 139546832
• Molecular Formula: C26H40N4O7
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.29
• IUPAC Name: N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(CC(=O)CCCNC(=O)C=C)NC(=O)C=C
• InChI: InChI=1S/C26H40N4O7/c1-5-22(32)27-13-9-12-21(31)18-26(30-25(35)8-4,19-36-16-10-14-28-23(33)6-2)20-37-17-11-15-29-24(34)7-3/h5-8H,1-4,9-20H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)
• InChIKey: HRUBUPZHVVUMSF-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide?

The IUPAC name of N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide (CID 139546832) is N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide.

What is the SMILES notation for N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide?

The canonical SMILES for N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide is C=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(CC(=O)CCCNC(=O)C=C)NC(=O)C=C.

What is the InChIKey of N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide?

The InChIKey is HRUBUPZHVVUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O7/c1-5-22(32)27-13-9-12-21(31)18-26(30-25(35)8-4,19-36-16-10-14-28-23(33)6-2)20-37-17-11-15-29-24(34)7-3/h5-8H,1-4,9-20H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35).

What are the key properties of N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide?

N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide has a molecular weight of 520.63 g/mol, XLogP of 0.49, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide is sourced from PubChem (CID 139546832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).