1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate

C37H56N2O8 — CID 173062478

About 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate

1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate (PubChem CID 173062478) has the molecular formula C37H56N2O8 and a molecular weight of 656.86 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate
• PubChem CID: 173062478
• Molecular Formula: C37H56N2O8
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.40
• IUPAC Name: 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](CCCCNC(=O)C=CC(=O)OCC)C(=O)OC(CO)CO
• InChI: InChI=1S/C37H56N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(43)39-33(37(45)47-32(30-40)31-41)25-23-24-29-38-34(42)27-28-36(44)46-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,27-28,32-33,40-41H,3-4,7,10,13,16,19,22-26,29-31H2,1-2H3,(H,38,42)(H,39,43)/t33-/m0/s1
• InChIKey: SMOVEVFLPQIGPK-XIFFEERXSA-N
• XLogP: 5.25
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	5.25
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)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate (CID 173062478) is 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](CCCCNC(=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)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate?

The InChIKey is SMOVEVFLPQIGPK-XIFFEERXSA-N. The full InChI is InChI=1S/C37H56N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(43)39-33(37(45)47-32(30-40)31-41)25-23-24-29-38-34(42)27-28-36(44)46-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,27-28,32-33,40-41H,3-4,7,10,13,16,19,22-26,29-31H2,1-2H3,(H,38,42)(H,39,43)/t33-/m0/s1.

What are the key properties of 1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate?

1,3-dihydroxypropan-2-yl (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate has a molecular weight of 656.86 g/mol, XLogP of 5.25, 27 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)-6-[(4-ethoxy-4-oxobut-2-enoyl)amino]hexanoate is sourced from PubChem (CID 173062478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).