tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate

C23H31BrN4O6 — CID 108921633

About tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921633) has the molecular formula C23H31BrN4O6 and a molecular weight of 539.43 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
• PubChem CID: 108921633
• Molecular Formula: C23H31BrN4O6
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.14
• IUPAC Name: tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
• InChI: InChI=1S/C23H31BrN4O6/c1-23(2,3)34-22(33)27-12-9-19(30)26-11-5-10-25-18(29)6-4-13-28-20(31)16-8-7-15(24)14-17(16)21(28)32/h7-8,14H,4-6,9-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)
• InChIKey: DDAQDDPYXXTYHZ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate (CID 108921633) is tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.

What is the InChIKey of tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate?

The InChIKey is DDAQDDPYXXTYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O6/c1-23(2,3)34-22(33)27-12-9-19(30)26-11-5-10-25-18(29)6-4-13-28-20(31)16-8-7-15(24)14-17(16)21(28)32/h7-8,14H,4-6,9-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,33).

What are the key properties of tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 539.43 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).