2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid

C45H80N2O7 — CID 164501325

About 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 164501325) has the molecular formula C45H80N2O7 and a molecular weight of 761.14 g/mol. Its IUPAC name is 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 164501325
• Molecular Formula: C45H80N2O7
• Molecular Weight: 761.14 g/mol
• Exact Mass: 760.60
• IUPAC Name: 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C45H80N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-44(51)54-40(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h11-12,14-15,17-18,40-41,48H,3-10,13,16,19-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b12-11-,15-14-,18-17-
• InChIKey: ZHZHRFZUDNLXGY-IHDWIWDKSA-N
• XLogP: 10.60
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.14
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
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 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid (CID 164501325) is 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is ZHZHRFZUDNLXGY-IHDWIWDKSA-N. The full InChI is InChI=1S/C45H80N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-44(51)54-40(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h11-12,14-15,17-18,40-41,48H,3-10,13,16,19-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b12-11-,15-14-,18-17-.

What are the key properties of 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid?

2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 761.14 g/mol, XLogP of 10.60, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164501325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).