[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate

C44H66N4O8S2 — CID 90202142

About [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate

[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate (PubChem CID 90202142) has the molecular formula C44H66N4O8S2 and a molecular weight of 843.17 g/mol. Its IUPAC name is [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate
• PubChem CID: 90202142
• Molecular Formula: C44H66N4O8S2
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.43
• IUPAC Name: [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-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)c1ccccn1)C(=O)NCCC(=O)NCCSSCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C44H66N4O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-38(50)54-35-44(5,6)39(55-41(52)36-26-24-25-29-45-36)40(51)47-30-28-37(49)46-31-33-57-58-34-32-48-42(53)56-43(2,3)4/h8-9,11-12,14-15,17-18,20-21,24-26,29,39H,7,10,13,16,19,22-23,27-28,30-35H2,1-6H3,(H,46,49)(H,47,51)(H,48,53)/b9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m0/s1
• InChIKey: SRAAJAOJLLVWNG-ZNWQODOBSA-N
• XLogP: 8.63
• TPSA: 162.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate?

The IUPAC name of [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate (CID 90202142) is [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate.

What is the SMILES notation for [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate?

The canonical SMILES for [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-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)c1ccccn1)C(=O)NCCC(=O)NCCSSCCNC(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate?

The InChIKey is SRAAJAOJLLVWNG-ZNWQODOBSA-N. The full InChI is InChI=1S/C44H66N4O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-38(50)54-35-44(5,6)39(55-41(52)36-26-24-25-29-45-36)40(51)47-30-28-37(49)46-31-33-57-58-34-32-48-42(53)56-43(2,3)4/h8-9,11-12,14-15,17-18,20-21,24-26,29,39H,7,10,13,16,19,22-23,27-28,30-35H2,1-6H3,(H,46,49)(H,47,51)(H,48,53)/b9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m0/s1.

What are the key properties of [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate?

[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate has a molecular weight of 843.17 g/mol, XLogP of 8.63, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 90202142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).