(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate

C26H39N3O10 — CID 10166245

About (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate (PubChem CID 10166245) has the molecular formula C26H39N3O10 and a molecular weight of 553.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate
• PubChem CID: 10166245
• Molecular Formula: C26H39N3O10
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate
• SMILES: O=C(CCC(=O)ON1C(=O)CCC1=O)NCCCOCCOCCOCCCNC(=O)OCC1C=CC=CC1
• InChI: InChI=1S/C26H39N3O10/c30-22(8-11-25(33)39-29-23(31)9-10-24(29)32)27-12-4-14-35-16-18-37-19-17-36-15-5-13-28-26(34)38-20-21-6-2-1-3-7-21/h1-3,6,21H,4-5,7-20H2,(H,27,30)(H,28,34)
• InChIKey: DAXLKGONCWQEGY-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 158.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate (CID 10166245) is (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate is O=C(CCC(=O)ON1C(=O)CCC1=O)NCCCOCCOCCOCCCNC(=O)OCC1C=CC=CC1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate?

The InChIKey is DAXLKGONCWQEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O10/c30-22(8-11-25(33)39-29-23(31)9-10-24(29)32)27-12-4-14-35-16-18-37-19-17-36-15-5-13-28-26(34)38-20-21-6-2-1-3-7-21/h1-3,6,21H,4-5,7-20H2,(H,27,30)(H,28,34).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate has a molecular weight of 553.61 g/mol, XLogP of 1.18, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate is sourced from PubChem (CID 10166245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).