[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate

C27H44N2O7S — CID 87874551

About [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate

[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate (PubChem CID 87874551) has the molecular formula C27H44N2O7S and a molecular weight of 540.72 g/mol. Its IUPAC name is [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate
• PubChem CID: 87874551
• Molecular Formula: C27H44N2O7S
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.29
• IUPAC Name: [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate
• SMILES: C/C=C/C=C(/C=C/CCCCCCCCCC)OC(=O)C(CSC(C)=O)NC(=O)C(C)(C)CO[N+](=O)[O-]
• InChI: InChI=1S/C27H44N2O7S/c1-6-8-10-11-12-13-14-15-16-17-19-23(18-9-7-2)36-25(31)24(20-37-22(3)30)28-26(32)27(4,5)21-35-29(33)34/h7,9,17-19,24H,6,8,10-16,20-21H2,1-5H3,(H,28,32)/b9-7+,19-17+,23-18-
• InChIKey: OPWXDXHBZOQIIN-VALSPWLZSA-N
• XLogP: 6.08
• TPSA: 124.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate?

The IUPAC name of [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate (CID 87874551) is [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate.

What is the SMILES notation for [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate?

The canonical SMILES for [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate is C/C=C/C=C(/C=C/CCCCCCCCCC)OC(=O)C(CSC(C)=O)NC(=O)C(C)(C)CO[N+](=O)[O-].

What is the InChIKey of [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate?

The InChIKey is OPWXDXHBZOQIIN-VALSPWLZSA-N. The full InChI is InChI=1S/C27H44N2O7S/c1-6-8-10-11-12-13-14-15-16-17-19-23(18-9-7-2)36-25(31)24(20-37-22(3)30)28-26(32)27(4,5)21-35-29(33)34/h7,9,17-19,24H,6,8,10-16,20-21H2,1-5H3,(H,28,32)/b9-7+,19-17+,23-18-.

What are the key properties of [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate?

[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate has a molecular weight of 540.72 g/mol, XLogP of 6.08, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate is sourced from PubChem (CID 87874551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).