[(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C64H86N2O6 — CID 90341259

About [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 90341259) has the molecular formula C64H86N2O6 and a molecular weight of 979.40 g/mol. Its IUPAC name is [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 90341259
• Molecular Formula: C64H86N2O6
• Molecular Weight: 979.40 g/mol
• Exact Mass: 978.65
• IUPAC Name: [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(=O)CCNC(=O)[C@H](OC(c1ccccc1)c1ccccc1C)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C64H86N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-42-50-58(67)66-59(68)52-53-65-63(70)62(72-61(56-47-40-39-41-48-56)57-49-45-44-46-55(57)3)64(4,5)54-71-60(69)51-43-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,30-31,33-34,36-37,39-42,44-49,61-62H,6-7,12-13,18-19,24-25,29,32,35,38,43,50-54H2,1-5H3,(H,65,70)(H,66,67,68)/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-28-,33-31-,36-34+,42-37-/t61?,62-/m0/s1
• InChIKey: KIEVYPWNYUXMJE-YPMMNYKGSA-N
• XLogP: 15.20
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.40
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 90341259) is [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(=O)CCNC(=O)[C@H](OC(c1ccccc1)c1ccccc1C)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is KIEVYPWNYUXMJE-YPMMNYKGSA-N. The full InChI is InChI=1S/C64H86N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-42-50-58(67)66-59(68)52-53-65-63(70)62(72-61(56-47-40-39-41-48-56)57-49-45-44-46-55(57)3)64(4,5)54-71-60(69)51-43-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,30-31,33-34,36-37,39-42,44-49,61-62H,6-7,12-13,18-19,24-25,29,32,35,38,43,50-54H2,1-5H3,(H,65,70)(H,66,67,68)/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-28-,33-31-,36-34+,42-37-/t61?,62-/m0/s1.

What are the key properties of [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 979.40 g/mol, XLogP of 15.20, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 90341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).