5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid

C44H80N2O5 — CID 164507609

About 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid

5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid (PubChem CID 164507609) has the molecular formula C44H80N2O5 and a molecular weight of 717.13 g/mol. Its IUPAC name is 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid
• PubChem CID: 164507609
• Molecular Formula: C44H80N2O5
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.61
• IUPAC Name: 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid
• SMILES: CCCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C44H80N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-28-32-38-43(48)51-40(34-29-25-21-19-12-10-8-6-4-2)35-30-26-23-24-27-31-37-42(47)46-41(44(49)50)36-33-39-45/h15-16,19,21,29,34,40-41H,3-14,17-18,20,22-28,30-33,35-39,45H2,1-2H3,(H,46,47)(H,49,50)/b16-15-,21-19-,34-29-
• InChIKey: ZUHSAKOWIPKVRJ-XVKBEWMESA-N
• XLogP: 11.84
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	11.84
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 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid?

The IUPAC name of 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid (CID 164507609) is 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid.

What is the SMILES notation for 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid?

The canonical SMILES for 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid is CCCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid?

The InChIKey is ZUHSAKOWIPKVRJ-XVKBEWMESA-N. The full InChI is InChI=1S/C44H80N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-28-32-38-43(48)51-40(34-29-25-21-19-12-10-8-6-4-2)35-30-26-23-24-27-31-37-42(47)46-41(44(49)50)36-33-39-45/h15-16,19,21,29,34,40-41H,3-14,17-18,20,22-28,30-33,35-39,45H2,1-2H3,(H,46,47)(H,49,50)/b16-15-,21-19-,34-29-.

What are the key properties of 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid?

5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid has a molecular weight of 717.13 g/mol, XLogP of 11.84, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 164507609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).