[(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate

C34H54F3N5O8Si — CID 151309737

About [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate

[(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate (PubChem CID 151309737) has the molecular formula C34H54F3N5O8Si and a molecular weight of 745.91 g/mol. Its IUPAC name is [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate
• PubChem CID: 151309737
• Molecular Formula: C34H54F3N5O8Si
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.37
• IUPAC Name: [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate
• SMILES: CC[Si](CC)(CC)O[C@H](/C=C/CCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)[C@@H](CCOC(=O)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H54F3N5O8Si/c1-7-51(8-2,9-3)49-28(25(39-32(44)48-33(4,5)6)22-24-47-31(43)34(35,36)37)19-17-15-13-11-10-12-14-16-18-23-38-26-20-21-27(42(45)46)30-29(26)40-50-41-30/h17,19-21,25,28,38H,7-16,18,22-24H2,1-6H3,(H,39,44)/b19-17+/t25-,28-/m1/s1
• InChIKey: OEEKIQNMYCOSQG-SLVOXBHTSA-N
• XLogP: 9.00
• TPSA: 167.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate (CID 151309737) is [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate is CC[Si](CC)(CC)O[C@H](/C=C/CCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)[C@@H](CCOC(=O)C(F)(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate?

The InChIKey is OEEKIQNMYCOSQG-SLVOXBHTSA-N. The full InChI is InChI=1S/C34H54F3N5O8Si/c1-7-51(8-2,9-3)49-28(25(39-32(44)48-33(4,5)6)22-24-47-31(43)34(35,36)37)19-17-15-13-11-10-12-14-16-18-23-38-26-20-21-27(42(45)46)30-29(26)40-50-41-30/h17,19-21,25,28,38H,7-16,18,22-24H2,1-6H3,(H,39,44)/b19-17+/t25-,28-/m1/s1.

What are the key properties of [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate?

[(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate has a molecular weight of 745.91 g/mol, XLogP of 9.00, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-15-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-triethylsilyloxypentadec-5-enyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 151309737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).