[2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid

C55H87N5O31P2 — CID 159908696

About [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid

[2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid (PubChem CID 159908696) has the molecular formula C55H87N5O31P2 and a molecular weight of 1376.25 g/mol. Its IUPAC name is [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid
• PubChem CID: 159908696
• Molecular Formula: C55H87N5O31P2
• Molecular Weight: 1376.25 g/mol
• Exact Mass: 1375.49
• IUPAC Name: [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid
• SMILES: CC(=O)OCC(COP(=O)(O)OCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O)OC(C)=O.CC(=O)OCC(COP(=O)(O)OCCN)OC(C)=O.O=C(O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H43N2O15P.C18H26N2O8.C9H18NO8P/c1-21(31)42-19-25(45-22(2)32)20-44-46(38,39)43-15-4-6-24(34)10-16-41-18-12-29-26(35)11-17-40-14-3-5-23(33)9-13-30-27(36)7-8-28(30)37;21-14(5-9-20-16(23)3-4-17(20)24)2-1-10-27-11-6-15(22)19-8-13-28-12-7-18(25)26;1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h7-8,25H,3-6,9-20H2,1-2H3,(H,29,35)(H,38,39);3-4H,1-2,5-13H2,(H,19,22)(H,25,26);9H,3-6,10H2,1-2H3,(H,13,14)
• InChIKey: NWXBUGYXFBWWOZ-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 501.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.25
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

The IUPAC name of [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid (CID 159908696) is [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid.

What is the SMILES notation for [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

The canonical SMILES for [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid is CC(=O)OCC(COP(=O)(O)OCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O)OC(C)=O.CC(=O)OCC(COP(=O)(O)OCCN)OC(C)=O.O=C(O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

The InChIKey is NWXBUGYXFBWWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N2O15P.C18H26N2O8.C9H18NO8P/c1-21(31)42-19-25(45-22(2)32)20-44-46(38,39)43-15-4-6-24(34)10-16-41-18-12-29-26(35)11-17-40-14-3-5-23(33)9-13-30-27(36)7-8-28(30)37;21-14(5-9-20-16(23)3-4-17(20)24)2-1-10-27-11-6-15(22)19-8-13-28-12-7-18(25)26;1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h7-8,25H,3-6,9-20H2,1-2H3,(H,29,35)(H,38,39);3-4H,1-2,5-13H2,(H,19,22)(H,25,26);9H,3-6,10H2,1-2H3,(H,13,14).

What are the key properties of [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

[2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid has a molecular weight of 1376.25 g/mol, XLogP of -0.20, 52 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropyl] acetate;[2-acetyloxy-3-[[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]-hydroxyphosphoryl]oxypropyl] acetate;3-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid is sourced from PubChem (CID 159908696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).