(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C35H53N3O13 — CID 165048459

About (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 165048459) has the molecular formula C35H53N3O13 and a molecular weight of 723.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 165048459
• Molecular Formula: C35H53N3O13
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.36
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)(C)OC(=O)NCCCCC(CC(=O)COCCOCCOCCCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C35H53N3O13/c1-35(2,3)50-34(46)36-17-7-6-10-26(33(45)51-38-31(43)15-16-32(38)44)24-28(40)25-49-23-22-48-21-20-47-19-9-12-27(39)11-5-4-8-18-37-29(41)13-14-30(37)42/h13-14,26H,4-12,15-25H2,1-3H3,(H,36,46)
• InChIKey: AEDYOZMRXCZHAT-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 201.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 165048459) is (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(CC(=O)COCCOCCOCCCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is AEDYOZMRXCZHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O13/c1-35(2,3)50-34(46)36-17-7-6-10-26(33(45)51-38-31(43)15-16-32(38)44)24-28(40)25-49-23-22-48-21-20-47-19-9-12-27(39)11-5-4-8-18-37-29(41)13-14-30(37)42/h13-14,26H,4-12,15-25H2,1-3H3,(H,36,46).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 723.82 g/mol, XLogP of 2.75, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[3-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 165048459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).