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

C22H29BrN4O6 — CID 108919110

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

tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate (PubChem CID 108919110) has the molecular formula C22H29BrN4O6 and a molecular weight of 525.40 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
• PubChem CID: 108919110
• Molecular Formula: C22H29BrN4O6
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.13
• IUPAC Name: tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
• InChI: InChI=1S/C22H29BrN4O6/c1-22(2,3)33-21(32)26-9-8-18(29)25-11-10-24-17(28)5-4-12-27-19(30)15-7-6-14(23)13-16(15)20(27)31/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,28)(H,25,29)(H,26,32)
• InChIKey: GQRGLSHIFQJCKI-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	1.97
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-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate (CID 108919110) is tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate.

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

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

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

The InChIKey is GQRGLSHIFQJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O6/c1-22(2,3)33-21(32)26-9-8-18(29)25-11-10-24-17(28)5-4-12-27-19(30)15-7-6-14(23)13-16(15)20(27)31/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,28)(H,25,29)(H,26,32).

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

tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate has a molecular weight of 525.40 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).