5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C54H92N4O31 — CID 157090252

About 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 157090252) has the molecular formula C54H92N4O31 and a molecular weight of 1293.33 g/mol. Its IUPAC name is 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 157090252
• Molecular Formula: C54H92N4O31
• Molecular Weight: 1293.33 g/mol
• Exact Mass: 1292.57
• IUPAC Name: 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)NCCOC(CO)OC(CO)COC(CO)OC(CO)CO.O=C(O)CCCC(=O)OCC(COC(CO)OC(CO)COC(CO)OC(CO)CO)OC(CO)OCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C32H54N2O19.C22H38N2O12/c35-13-22(14-36)51-31(17-39)49-19-23(15-37)52-32(18-40)50-21-24(20-48-29(46)7-4-6-28(44)45)53-30(16-38)47-12-10-33-25(41)5-2-1-3-11-34-26(42)8-9-27(34)43;25-10-16(11-26)35-22(14-29)34-15-17(12-27)36-21(13-28)33-9-7-23-18(30)4-2-1-3-8-24-19(31)5-6-20(24)32/h8-9,22-24,30-32,35-40H,1-7,10-21H2,(H,33,41)(H,44,45);5-6,16-17,21-22,25-29H,1-4,7-15H2,(H,23,30)
• InChIKey: AEOSRVDPNTZILW-UHFFFAOYSA-N
• XLogP: -6.47
• TPSA: 511.39 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.33
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 157090252) is 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is O=C(CCCCCN1C(=O)C=CC1=O)NCCOC(CO)OC(CO)COC(CO)OC(CO)CO.O=C(O)CCCC(=O)OCC(COC(CO)OC(CO)COC(CO)OC(CO)CO)OC(CO)OCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is AEOSRVDPNTZILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2O19.C22H38N2O12/c35-13-22(14-36)51-31(17-39)49-19-23(15-37)52-32(18-40)50-21-24(20-48-29(46)7-4-6-28(44)45)53-30(16-38)47-12-10-33-25(41)5-2-1-3-11-34-26(42)8-9-27(34)43;25-10-16(11-26)35-22(14-29)34-15-17(12-27)36-21(13-28)33-9-7-23-18(30)4-2-1-3-8-24-19(31)5-6-20(24)32/h8-9,22-24,30-32,35-40H,1-7,10-21H2,(H,33,41)(H,44,45);5-6,16-17,21-22,25-29H,1-4,7-15H2,(H,23,30).

What are the key properties of 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1293.33 g/mol, XLogP of -6.47, 56 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]-2-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-hydroxyethoxy]propoxy]-5-oxopentanoic acid;N-[2-[1-[1-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]-3-hydroxypropan-2-yl]oxy-2-hydroxyethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 157090252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).