NEKIHFMSLKTBEQ-UHFFFAOYSA-N

C₁₈H₃₂N₂O₅ — CID 91725590

About NEKIHFMSLKTBEQ-UHFFFAOYSA-N

NEKIHFMSLKTBEQ-UHFFFAOYSA-N (PubChem CID 91725590) has the molecular formula C₁₈H₃₂N₂O₅ and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

• Compound Name: NEKIHFMSLKTBEQ-UHFFFAOYSA-N
• PubChem CID: 91725590
• Molecular Formula: C₁₈H₃₂N₂O₅
• Molecular Weight: 356.46 g/mol
• Exact Mass: 356.23
• IUPAC Name: ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
• SMILES: C=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCC
• InChI: InChI=1S/C18H32N2O5/c1-5-9-11-14(20-18(23)25-13-7-3)16(21)19-15(12-10-6-2)17(22)24-8-4/h7,14-15H,3,5-6,8-13H2,1-2,4H3,(H,19,21)(H,20,23)
• InChIKey: NEKIHFMSLKTBEQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NEKIHFMSLKTBEQ-UHFFFAOYSA-N?

The IUPAC name of NEKIHFMSLKTBEQ-UHFFFAOYSA-N (CID 91725590) is ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate.

What is the SMILES notation for NEKIHFMSLKTBEQ-UHFFFAOYSA-N?

The canonical SMILES for NEKIHFMSLKTBEQ-UHFFFAOYSA-N is C=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCC.

What is the InChIKey of NEKIHFMSLKTBEQ-UHFFFAOYSA-N?

The InChIKey is NEKIHFMSLKTBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-5-9-11-14(20-18(23)25-13-7-3)16(21)19-15(12-10-6-2)17(22)24-8-4/h7,14-15H,3,5-6,8-13H2,1-2,4H3,(H,19,21)(H,20,23).

What are the key properties of NEKIHFMSLKTBEQ-UHFFFAOYSA-N?

NEKIHFMSLKTBEQ-UHFFFAOYSA-N has a molecular weight of 356.46 g/mol, XLogP of 2.70, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for NEKIHFMSLKTBEQ-UHFFFAOYSA-N is sourced from PubChem (CID 91725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91725590 — identifiers, structure, computed properties (public domain)

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