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

C51H90N2O7 — CID 164504218

IUPAC2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C51H90N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-23-16-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h11,13,17-18,20-21,27,29,46-47,54H,3-10,12,14-16,19,22-26,28,30-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b13-11-,18-17-,21-20-,29-27-
InChIKeyZNPJIBTXEOSZTQ-WOLLWPHFSA-N
MW843.29 g/mol
LogP12.71
Rot. Bonds44

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

2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 164504218) has the molecular formula C51H90N2O7 and a molecular weight of 843.29 g/mol. Its IUPAC name is 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID164504218
Molecular FormulaC51H90N2O7
Molecular Weight843.29 g/mol
Exact Mass842.67
IUPAC Name2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C51H90N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-23-16-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h11,13,17-18,20-21,27,29,46-47,54H,3-10,12,14-16,19,22-26,28,30-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b13-11-,18-17-,21-20-,29-27-
InChIKeyZNPJIBTXEOSZTQ-WOLLWPHFSA-N
XLogP12.71
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.29
LogP ≤ 512.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 164501325
2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164502647
3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
CID 164507899
2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid
CID 164508341
2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
CID 164508848
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425
5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
CID 164500819
(13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid
CID 138124734
(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid
CID 138118372
(13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid
CID 138176096
(Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid
CID 138238182
(13Z,16Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosa-13,16-dienoic acid
CID 138316728

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 164504218) is 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CCC/C=C\CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ZNPJIBTXEOSZTQ-WOLLWPHFSA-N. The full InChI is InChI=1S/C51H90N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-23-16-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h11,13,17-18,20-21,27,29,46-47,54H,3-10,12,14-16,19,22-26,28,30-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b13-11-,18-17-,21-20-,29-27-.
What are the key properties of 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 843.29 g/mol, XLogP of 12.71, 44 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164504218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).