[2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate

C65H86N6O18S2 — CID 90215069

About [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate

[2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate (PubChem CID 90215069) has the molecular formula C65H86N6O18S2 and a molecular weight of 1303.56 g/mol. Its IUPAC name is [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
• PubChem CID: 90215069
• Molecular Formula: C65H86N6O18S2
• Molecular Weight: 1303.56 g/mol
• Exact Mass: 1302.54
• IUPAC Name: [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)OCC(C)(C)[C@@H](OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC(=O)OCCNC(=O)OCCN1CC(O)[C@@H](O)[C@H](O)C1CO
• InChI: InChI=1S/C65H86N6O18S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-55(75)86-46-65(2,3)58(89-62(81)49-28-22-24-30-53(49)88-61(80)48-27-21-23-29-52(48)87-60(79)47-26-25-33-66-43-47)59(78)68-34-32-54(74)67-36-41-90-91-42-37-70-64(83)84-39-35-69-63(82)85-40-38-71-44-51(73)57(77)56(76)50(71)45-72/h5-6,8-9,11-12,14-15,17-18,21-30,33,43,50-51,56-58,72-73,76-77H,4,7,10,13,16,19-20,31-32,34-42,44-46H2,1-3H3,(H,67,74)(H,68,78)(H,69,82)(H,70,83)/b6-5-,9-8-,12-11-,15-14-,18-17+/t50?,51?,56-,57-,58+/m1/s1
• InChIKey: YCFMNOGZZIJLKK-AIMLIJFZSA-N
• XLogP: 6.75
• TPSA: 337.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1303.56
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?

The IUPAC name of [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate (CID 90215069) is [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate.

What is the SMILES notation for [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?

The canonical SMILES for [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)OCC(C)(C)[C@@H](OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC(=O)OCCNC(=O)OCCN1CC(O)[C@@H](O)[C@H](O)C1CO.

What is the InChIKey of [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?

The InChIKey is YCFMNOGZZIJLKK-AIMLIJFZSA-N. The full InChI is InChI=1S/C65H86N6O18S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-55(75)86-46-65(2,3)58(89-62(81)49-28-22-24-30-53(49)88-61(80)48-27-21-23-29-52(48)87-60(79)47-26-25-33-66-43-47)59(78)68-34-32-54(74)67-36-41-90-91-42-37-70-64(83)84-39-35-69-63(82)85-40-38-71-44-51(73)57(77)56(76)50(71)45-72/h5-6,8-9,11-12,14-15,17-18,21-30,33,43,50-51,56-58,72-73,76-77H,4,7,10,13,16,19-20,31-32,34-42,44-46H2,1-3H3,(H,67,74)(H,68,78)(H,69,82)(H,70,83)/b6-5-,9-8-,12-11-,15-14-,18-17+/t50?,51?,56-,57-,58+/m1/s1.

What are the key properties of [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?

[2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate has a molecular weight of 1303.56 g/mol, XLogP of 6.75, 40 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 90215069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).