(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid

C41H70N2O6 — CID 11388362

About (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (PubChem CID 11388362) has the molecular formula C41H70N2O6 and a molecular weight of 687.02 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11388362
• Molecular Formula: C41H70N2O6
• Molecular Weight: 687.02 g/mol
• Exact Mass: 686.52
• IUPAC Name: (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C41H70N2O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33-40(46)49-36(2)31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-39(45)43-37(41(47)48)34-35-38(42)44/h7-8,10-13,19,22,36-37H,3-6,9,14-18,20-21,23-35H2,1-2H3,(H2,42,44)(H,43,45)(H,47,48)/b8-7-,11-10-,13-12-,22-19-/t36?,37-/m0/s1
• InChIKey: JXUQVYLJVDRCRN-YTFBZPRCSA-N
• XLogP: 9.97
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.02
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (CID 11388362) is (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?

The InChIKey is JXUQVYLJVDRCRN-YTFBZPRCSA-N. The full InChI is InChI=1S/C41H70N2O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33-40(46)49-36(2)31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-39(45)43-37(41(47)48)34-35-38(42)44/h7-8,10-13,19,22,36-37H,3-6,9,14-18,20-21,23-35H2,1-2H3,(H2,42,44)(H,43,45)(H,47,48)/b8-7-,11-10-,13-12-,22-19-/t36?,37-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid has a molecular weight of 687.02 g/mol, XLogP of 9.97, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11388362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).