tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

C39H57N7O17 — CID 157320112

About tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate

tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 157320112) has the molecular formula C39H57N7O17 and a molecular weight of 895.92 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 157320112
• Molecular Formula: C39H57N7O17
• Molecular Weight: 895.92 g/mol
• Exact Mass: 895.38
• IUPAC Name: tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C21H34N4O8.C18H23N3O9/c1-21(2,3)33-20(30)24-9-8-22-17(27)7-12-31-14-15-32-13-10-23-16(26)6-11-25-18(28)4-5-19(25)29;22-13(5-8-20-14(23)1-2-15(20)24)19-7-10-29-12-11-28-9-6-18(27)30-21-16(25)3-4-17(21)26/h4-5H,6-15H2,1-3H3,(H,22,27)(H,23,26)(H,24,30);1-2H,3-12H2,(H,19,22)
• InChIKey: BEBFESMXFMNZTA-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 300.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.92
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate (CID 157320112) is tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

The InChIKey is BEBFESMXFMNZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O8.C18H23N3O9/c1-21(2,3)33-20(30)24-9-8-22-17(27)7-12-31-14-15-32-13-10-23-16(26)6-11-25-18(28)4-5-19(25)29;22-13(5-8-20-14(23)1-2-15(20)24)19-7-10-29-12-11-28-9-6-18(27)30-21-16(25)3-4-17(21)26/h4-5H,6-15H2,1-3H3,(H,22,27)(H,23,26)(H,24,30);1-2H,3-12H2,(H,19,22).

What are the key properties of tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate?

tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 895.92 g/mol, XLogP of -2.07, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 157320112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).