(Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide

C26H46N2O12 — CID 122521185

About (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide

(Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide (PubChem CID 122521185) has the molecular formula C26H46N2O12 and a molecular weight of 578.66 g/mol. Its IUPAC name is (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide
• PubChem CID: 122521185
• Molecular Formula: C26H46N2O12
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.31
• IUPAC Name: (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide
• SMILES: O=C/C=C\C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC=O
• InChI: InChI=1S/C26H46N2O12/c29-7-1-3-25(31)27-5-4-26(32)28-6-10-34-12-14-36-16-18-38-20-22-40-24-23-39-21-19-37-17-15-35-13-11-33-9-2-8-30/h1,3,7-8H,2,4-6,9-24H2,(H,27,31)(H,28,32)/b3-1-
• InChIKey: XCIYVAZSTQBLOC-IWQZZHSRSA-N
• XLogP: -0.91
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide?

The IUPAC name of (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide (CID 122521185) is (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide.

What is the SMILES notation for (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide?

The canonical SMILES for (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide is O=C/C=C\C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC=O.

What is the InChIKey of (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide?

The InChIKey is XCIYVAZSTQBLOC-IWQZZHSRSA-N. The full InChI is InChI=1S/C26H46N2O12/c29-7-1-3-25(31)27-5-4-26(32)28-6-10-34-12-14-36-16-18-38-20-22-40-24-23-39-21-19-37-17-15-35-13-11-33-9-2-8-30/h1,3,7-8H,2,4-6,9-24H2,(H,27,31)(H,28,32)/b3-1-.

What are the key properties of (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide?

(Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide has a molecular weight of 578.66 g/mol, XLogP of -0.91, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-oxo-N-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]but-2-enamide is sourced from PubChem (CID 122521185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).