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

C21H27BrN4O6 — CID 108916233

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

tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 108916233) has the molecular formula C21H27BrN4O6 and a molecular weight of 511.37 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 108916233
• Molecular Formula: C21H27BrN4O6
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.11
• IUPAC Name: tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)NCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
• InChI: InChI=1S/C21H27BrN4O6/c1-21(2,3)32-20(31)25-12-17(28)24-9-8-23-16(27)5-4-10-26-18(29)14-7-6-13(22)11-15(14)19(26)30/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,31)
• InChIKey: JGIBKYVEFUHJLK-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	1.58
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-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate (CID 108916233) is tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate.

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

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

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

The InChIKey is JGIBKYVEFUHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O6/c1-21(2,3)32-20(31)25-12-17(28)24-9-8-23-16(27)5-4-10-26-18(29)14-7-6-13(22)11-15(14)19(26)30/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,31).

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

tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 511.37 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).