4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid

C35H52N2O8 — CID 123298917

About 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid

4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid (PubChem CID 123298917) has the molecular formula C35H52N2O8 and a molecular weight of 628.81 g/mol. Its IUPAC name is 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 123298917
• Molecular Formula: C35H52N2O8
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.37
• IUPAC Name: 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(CCNC(=O)C=CC(=O)O)C(=O)OC(CO)CO
• InChI: InChI=1S/C35H52N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(40)36-26-24-30(35(44)45-31(28-38)29-39)25-27-37-33(41)22-23-34(42)43/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,30-31,38-39H,2,5,8,11,14,17,20-21,24-29H2,1H3,(H,36,40)(H,37,41)(H,42,43)
• InChIKey: WXTRHAAVUYMIOT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 162.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid (CID 123298917) is 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(CCNC(=O)C=CC(=O)O)C(=O)OC(CO)CO.

What is the InChIKey of 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid?

The InChIKey is WXTRHAAVUYMIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(40)36-26-24-30(35(44)45-31(28-38)29-39)25-27-37-33(41)22-23-34(42)43/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,30-31,38-39H,2,5,8,11,14,17,20-21,24-29H2,1H3,(H,36,40)(H,37,41)(H,42,43).

What are the key properties of 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid?

4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 628.81 g/mol, XLogP of 4.63, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123298917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).