[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate

C26H36N4O9 — CID 145098173

About [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate

[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate (PubChem CID 145098173) has the molecular formula C26H36N4O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
• PubChem CID: 145098173
• Molecular Formula: C26H36N4O9
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.25
• IUPAC Name: [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)COCCOCCNC(=O)/C=C\C=O)C(C)C)cc1
• InChI: InChI=1S/C26H36N4O9/c1-18(2)25(30-24(35)17-38-14-13-37-12-10-27-22(33)5-4-11-31)26(36)28-15-23(34)29-21-8-6-20(7-9-21)16-39-19(3)32/h4-9,11,18,25H,10,12-17H2,1-3H3,(H,27,33)(H,28,36)(H,29,34)(H,30,35)/b5-4-
• InChIKey: UEKGYELLEZNVPD-PLNGDYQASA-N
• XLogP: -0.15
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	4
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 [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate (CID 145098173) is [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)COCCOCCNC(=O)/C=C\C=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The InChIKey is UEKGYELLEZNVPD-PLNGDYQASA-N. The full InChI is InChI=1S/C26H36N4O9/c1-18(2)25(30-24(35)17-38-14-13-37-12-10-27-22(33)5-4-11-31)26(36)28-15-23(34)29-21-8-6-20(7-9-21)16-39-19(3)32/h4-9,11,18,25H,10,12-17H2,1-3H3,(H,27,33)(H,28,36)(H,29,34)(H,30,35)/b5-4-.

What are the key properties of [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate has a molecular weight of 548.59 g/mol, XLogP of -0.15, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 145098173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).