(2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide

C53H105N3O7 — CID 101340237

About (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide

(2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 101340237) has the molecular formula C53H105N3O7 and a molecular weight of 896.44 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 101340237
• Molecular Formula: C53H105N3O7
• Molecular Weight: 896.44 g/mol
• Exact Mass: 895.80
• IUPAC Name: (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCNC(=O)[C@@H](N)CCCCN)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C53H105N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-61-49-51(63-41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-62-48-47-60-46-45-59-44-43-58-42-39-56-53(57)52(55)37-33-34-38-54/h17-20,51-52H,3-16,21-50,54-55H2,1-2H3,(H,56,57)/b19-17-,20-18-/t51?,52-/m0/s1
• InChIKey: CHOCMJMDPKWHPA-ZRNPVEGFSA-N
• XLogP: 12.10
• TPSA: 136.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 54
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.44
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 101340237) is (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide is CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCNC(=O)[C@@H](N)CCCCN)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The InChIKey is CHOCMJMDPKWHPA-ZRNPVEGFSA-N. The full InChI is InChI=1S/C53H105N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-61-49-51(63-41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-62-48-47-60-46-45-59-44-43-58-42-39-56-53(57)52(55)37-33-34-38-54/h17-20,51-52H,3-16,21-50,54-55H2,1-2H3,(H,56,57)/b19-17-,20-18-/t51?,52-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

(2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 896.44 g/mol, XLogP of 12.10, 54 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 101340237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).