tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate

C26H41Br2N5O7 — CID 177064236

About tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 177064236) has the molecular formula C26H41Br2N5O7 and a molecular weight of 695.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• PubChem CID: 177064236
• Molecular Formula: C26H41Br2N5O7
• Molecular Weight: 695.45 g/mol
• Exact Mass: 693.14
• IUPAC Name: tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCN2C(=O)C(Br)=C(Br)C2=O)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H41Br2N5O7/c1-25(2,3)39-19(35)16-31-11-9-30(10-12-32(14-13-31)17-20(36)40-26(4,5)6)15-18(34)29-7-8-33-23(37)21(27)22(28)24(33)38/h7-17H2,1-6H3,(H,29,34)
• InChIKey: UQHNIHXCJNBCSY-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate (CID 177064236) is tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCN2C(=O)C(Br)=C(Br)C2=O)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The InChIKey is UQHNIHXCJNBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41Br2N5O7/c1-25(2,3)39-19(35)16-31-11-9-30(10-12-32(14-13-31)17-20(36)40-26(4,5)6)15-18(34)29-7-8-33-23(37)21(27)22(28)24(33)38/h7-17H2,1-6H3,(H,29,34).

What are the key properties of tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 695.45 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 177064236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).