[2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C29H42N2O5 — CID 118963250

About [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 118963250) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 118963250
• Molecular Formula: C29H42N2O5
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.31
• IUPAC Name: [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(=O)NC(=O)[C@H](CC)N1CCCC1=O
• InChI: InChI=1S/C29H42N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(34)36-24-26(32)30-29(35)25(4-2)31-23-20-21-27(31)33/h5-6,8-9,11-12,14-15,17-18,25H,3-4,7,10,13,16,19-24H2,1-2H3,(H,30,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-/t25-/m0/s1
• InChIKey: MFKAJTPYYSYIHI-FGKHJCKMSA-N
• XLogP: 5.11
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 118963250) is [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(=O)NC(=O)[C@H](CC)N1CCCC1=O.

What is the InChIKey of [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is MFKAJTPYYSYIHI-FGKHJCKMSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(34)36-24-26(32)30-29(35)25(4-2)31-23-20-21-27(31)33/h5-6,8-9,11-12,14-15,17-18,25H,3-4,7,10,13,16,19-24H2,1-2H3,(H,30,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-/t25-/m0/s1.

What are the key properties of [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 498.66 g/mol, XLogP of 5.11, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]ethyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 118963250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).