(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide

C25H46N2O9 — CID 138457788

About (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide

(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide (PubChem CID 138457788) has the molecular formula C25H46N2O9 and a molecular weight of 518.65 g/mol. Its IUPAC name is (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
• PubChem CID: 138457788
• Molecular Formula: C25H46N2O9
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.32
• IUPAC Name: (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
• SMILES: CC(C)C(C)NC(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)/C=C\C=O
• InChI: InChI=1S/C25H46N2O9/c1-22(2)23(3)26-24(29)7-10-31-12-14-33-16-18-35-20-21-36-19-17-34-15-13-32-11-8-27(4)25(30)6-5-9-28/h5-6,9,22-23H,7-8,10-21H2,1-4H3,(H,26,29)/b6-5-
• InChIKey: OBBJWLIHZAADLB-WAYWQWQTSA-N
• XLogP: 0.85
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide?

The IUPAC name of (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide (CID 138457788) is (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide.

What is the SMILES notation for (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide?

The canonical SMILES for (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide is CC(C)C(C)NC(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)/C=C\C=O.

What is the InChIKey of (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide?

The InChIKey is OBBJWLIHZAADLB-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H46N2O9/c1-22(2)23(3)26-24(29)7-10-31-12-14-33-16-18-35-20-21-36-19-17-34-15-13-32-11-8-27(4)25(30)6-5-9-28/h5-6,9,22-23H,7-8,10-21H2,1-4H3,(H,26,29)/b6-5-.

What are the key properties of (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide?

(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide has a molecular weight of 518.65 g/mol, XLogP of 0.85, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide is sourced from PubChem (CID 138457788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).