bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid

C77H117N7O32 — CID 167632097

About bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid

bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid (PubChem CID 167632097) has the molecular formula C77H117N7O32 and a molecular weight of 1652.80 g/mol. Its IUPAC name is bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid
• PubChem CID: 167632097
• Molecular Formula: C77H117N7O32
• Molecular Weight: 1652.80 g/mol
• Exact Mass: 1651.77
• IUPAC Name: bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCOCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCOCCNC(=O)CCOCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H45N3O12.2C24H36N2O10/c33-23(7-14-32-27(37)5-6-28(32)38)3-1-15-41-18-9-25(35)30-12-21-43-17-8-24(34)4-2-16-42-19-10-26(36)31-13-22-44-20-11-29(39)40;2*27-19(7-12-26-22(30)5-6-23(26)31)3-1-13-34-16-9-21(29)25-11-18-36-15-8-20(28)4-2-14-35-17-10-24(32)33/h5-6H,1-4,7-22H2,(H,30,35)(H,31,36)(H,39,40);2*5-6H,1-4,7-18H2,(H,25,29)(H,32,33)
• InChIKey: NYLNAHFDISKDMJ-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 535.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 75
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.80
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

The IUPAC name of bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid (CID 167632097) is bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid.

What is the SMILES notation for bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

The canonical SMILES for bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid is O=C(O)CCOCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCOCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.O=C(O)CCOCCNC(=O)CCOCCCC(=O)CCOCCNC(=O)CCOCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

The InChIKey is NYLNAHFDISKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O12.2C24H36N2O10/c33-23(7-14-32-27(37)5-6-28(32)38)3-1-15-41-18-9-25(35)30-12-21-43-17-8-24(34)4-2-16-42-19-10-26(36)31-13-22-44-20-11-29(39)40;2*27-19(7-12-26-22(30)5-6-23(26)31)3-1-13-34-16-9-21(29)25-11-18-36-15-8-20(28)4-2-14-35-17-10-24(32)33/h5-6H,1-4,7-22H2,(H,30,35)(H,31,36)(H,39,40);2*5-6H,1-4,7-18H2,(H,25,29)(H,32,33).

What are the key properties of bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid?

bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid has a molecular weight of 1652.80 g/mol, XLogP of 0.79, 75 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoic acid);3-[2-[3-[6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]ethoxy]-4-oxohexoxy]propanoylamino]ethoxy]propanoic acid is sourced from PubChem (CID 167632097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).