2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C55H96N2O7 — CID 164502647

IUPAC2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C55H96N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h6,8,12,14,19-20,27,29,33,36,50-51,58H,3-5,7,9-11,13,15-18,21-26,28,30-32,34-35,37-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b8-6-,14-12-,20-19-,29-27-,36-33-
InChIKeyZKNQDKIOZBAQOI-SSKWUXRMSA-N
MW897.38 g/mol
LogP14.05
Rot. Bonds47

About 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 164502647) has the molecular formula C55H96N2O7 and a molecular weight of 897.38 g/mol. Its IUPAC name is 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID164502647
Molecular FormulaC55H96N2O7
Molecular Weight897.38 g/mol
Exact Mass896.72
IUPAC Name2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
InChIInChI=1S/C55H96N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h6,8,12,14,19-20,27,29,33,36,50-51,58H,3-5,7,9-11,13,15-18,21-26,28,30-32,34-35,37-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b8-6-,14-12-,20-19-,29-27-,36-33-
InChIKeyZKNQDKIOZBAQOI-SSKWUXRMSA-N
XLogP14.05
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.38
LogP ≤ 514.05
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-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]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-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164504218
3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
CID 164507899
2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
CID 164508848
2-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxydocos-13-enoyl]amino]acetic acid
CID 164508341
5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
CID 164500819
(12Z,15Z,18Z,21Z)-9-[(Z)-pentadec-9-enoyl]oxytetracosa-12,15,18,21-tetraenoic acid
CID 138237722
6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
CID 134736535
14-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid
CID 134719689
7-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxytetracosanoic acid
CID 134729323
7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid
CID 138222976
12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid
CID 134733423

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 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) is 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.
What is the InChIKey of 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ZKNQDKIOZBAQOI-SSKWUXRMSA-N. The full InChI is InChI=1S/C55H96N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h6,8,12,14,19-20,27,29,33,36,50-51,58H,3-5,7,9-11,13,15-18,21-26,28,30-32,34-35,37-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b8-6-,14-12-,20-19-,29-27-,36-33-.
What are the key properties of 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 897.38 g/mol, XLogP of 14.05, 47 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164502647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).