1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate

C36H54N2O8 — CID 173062414

About 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate

1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate (PubChem CID 173062414) has the molecular formula C36H54N2O8 and a molecular weight of 642.83 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate
• PubChem CID: 173062414
• Molecular Formula: C36H54N2O8
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.39
• IUPAC Name: 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](CCCNC(=O)C=CC(=O)OCC)C(=O)OC(CO)CO
• InChI: InChI=1S/C36H54N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(42)38-32(36(44)46-31(29-39)30-40)24-23-28-37-33(41)26-27-35(43)45-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,31-32,39-40H,3-4,7,10,13,16,19,22-25,28-30H2,1-2H3,(H,37,41)(H,38,42)/t32-/m0/s1
• InChIKey: HKCAQIRXVKEAKX-YTTGMZPUSA-N
• XLogP: 4.86
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate (CID 173062414) is 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](CCCNC(=O)C=CC(=O)OCC)C(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate?

The InChIKey is HKCAQIRXVKEAKX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H54N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(42)38-32(36(44)46-31(29-39)30-40)24-23-28-37-33(41)26-27-35(43)45-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,31-32,39-40H,3-4,7,10,13,16,19,22-25,28-30H2,1-2H3,(H,37,41)(H,38,42)/t32-/m0/s1.

What are the key properties of 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate?

1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate has a molecular weight of 642.83 g/mol, XLogP of 4.86, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-5-[(4-ethoxy-4-oxobut-2-enoyl)amino]pentanoate is sourced from PubChem (CID 173062414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).