N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C27H49N3O7 — CID 126625211

About N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 126625211) has the molecular formula C27H49N3O7 and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 126625211
• Molecular Formula: C27H49N3O7
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.36
• IUPAC Name: N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: CCCCC(=O)NCCOCCOCCOCCOCCC(=O)N1CCN(C/C=C/C(=O)C(C)C)CC1
• InChI: InChI=1S/C27H49N3O7/c1-4-5-8-26(32)28-10-17-35-19-21-37-23-22-36-20-18-34-16-9-27(33)30-14-12-29(13-15-30)11-6-7-25(31)24(2)3/h6-7,24H,4-5,8-23H2,1-3H3,(H,28,32)/b7-6+
• InChIKey: PGJJLXIJFNQSOS-VOTSOKGWSA-N
• XLogP: 1.67
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 126625211) is N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is CCCCC(=O)NCCOCCOCCOCCOCCC(=O)N1CCN(C/C=C/C(=O)C(C)C)CC1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is PGJJLXIJFNQSOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H49N3O7/c1-4-5-8-26(32)28-10-17-35-19-21-37-23-22-36-20-18-34-16-9-27(33)30-14-12-29(13-15-30)11-6-7-25(31)24(2)3/h6-7,24H,4-5,8-23H2,1-3H3,(H,28,32)/b7-6+.

What are the key properties of N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 527.70 g/mol, XLogP of 1.67, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[4-[(E)-5-methyl-4-oxohex-2-enyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 126625211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).