[2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate

C92H109N5O16S2 — CID 123612246

About [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate

[2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate (PubChem CID 123612246) has the molecular formula C92H109N5O16S2 and a molecular weight of 1605.04 g/mol. Its IUPAC name is [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate
• PubChem CID: 123612246
• Molecular Formula: C92H109N5O16S2
• Molecular Weight: 1605.04 g/mol
• Exact Mass: 1603.73
• IUPAC Name: [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate
• SMILES: CCC=CCC=CCC=CCC=CC=CCCCC(=O)OCC(C)(C)C(OC1OC1c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC1OC1COCCN1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
• InChI: InChI=1S/C92H109N5O16S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-50-82(99)108-68-92(2,3)86(113-91-83(112-91)74-46-32-34-48-77(74)111-90(102)75-47-33-35-49-78(75)110-89(101)73-45-36-52-93-60-73)87(100)95-53-51-81(98)94-54-58-114-115-59-55-96-88-80(109-88)67-103-57-56-97-61-79(105-63-70-39-25-20-26-40-70)85(107-65-72-43-29-22-30-44-72)84(106-64-71-41-27-21-28-42-71)76(97)66-104-62-69-37-23-19-24-38-69/h5-6,8-9,11-12,14-17,19-30,32-49,52,60,76,79-80,83-86,88,91,96H,4,7,10,13,18,31,50-51,53-59,61-68H2,1-3H3,(H,94,98)(H,95,100)
• InChIKey: JPYVPZUCYIRENC-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 245.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.04
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

The IUPAC name of [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate (CID 123612246) is [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate.

What is the SMILES notation for [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

The canonical SMILES for [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate is CCC=CCC=CCC=CCC=CC=CCCCC(=O)OCC(C)(C)C(OC1OC1c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC1OC1COCCN1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1.

What is the InChIKey of [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

The InChIKey is JPYVPZUCYIRENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H109N5O16S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-50-82(99)108-68-92(2,3)86(113-91-83(112-91)74-46-32-34-48-77(74)111-90(102)75-47-33-35-49-78(75)110-89(101)73-45-36-52-93-60-73)87(100)95-53-51-81(98)94-54-58-114-115-59-55-96-88-80(109-88)67-103-57-56-97-61-79(105-63-70-39-25-20-26-40-70)85(107-65-72-43-29-22-30-44-72)84(106-64-71-41-27-21-28-42-71)76(97)66-104-62-69-37-23-19-24-38-69/h5-6,8-9,11-12,14-17,19-30,32-49,52,60,76,79-80,83-86,88,91,96H,4,7,10,13,18,31,50-51,53-59,61-68H2,1-3H3,(H,94,98)(H,95,100).

What are the key properties of [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

[2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate has a molecular weight of 1605.04 g/mol, XLogP of 15.40, 52 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 123612246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).