N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide

C30H49N5O5Se — CID 164771349

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide (PubChem CID 164771349) has the molecular formula C30H49N5O5Se and a molecular weight of 638.71 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide
• PubChem CID: 164771349
• Molecular Formula: C30H49N5O5Se
• Molecular Weight: 638.71 g/mol
• Exact Mass: 639.29
• IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12
• InChI: InChI=1S/C30H49N5O5Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1
• InChIKey: PCOUWVLHLCFXOM-VPZZKNKNSA-N
• XLogP: 5.66
• TPSA: 150.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide?

The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide (CID 164771349) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide.

What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide?

The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12.

What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide?

The InChIKey is PCOUWVLHLCFXOM-VPZZKNKNSA-N. The full InChI is InChI=1S/C30H49N5O5Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1.

What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide?

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide has a molecular weight of 638.71 g/mol, XLogP of 5.66, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 164771349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).