tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate

C26H38N4O5 — CID 171827883

IUPACtert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CCC(N2Cc3c(NCCCCCCCN)cccc3C2=O)C1=O
InChIInChI=1S/C26H38N4O5/c1-26(2,3)35-23(32)17-30-22(31)13-12-21(25(30)34)29-16-19-18(24(29)33)10-9-11-20(19)28-15-8-6-4-5-7-14-27/h9-11,21,28H,4-8,12-17,27H2,1-3H3
InChIKeyXONRXAYIBLLFSE-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.82
Rot. Bonds11

About tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate

tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate (PubChem CID 171827883) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
PubChem CID171827883
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nametert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CCC(N2Cc3c(NCCCCCCCN)cccc3C2=O)C1=O
InChIInChI=1S/C26H38N4O5/c1-26(2,3)35-23(32)17-30-22(31)13-12-21(25(30)34)29-16-19-18(24(29)33)10-9-11-20(19)28-15-8-6-4-5-7-14-27/h9-11,21,28H,4-8,12-17,27H2,1-3H3
InChIKeyXONRXAYIBLLFSE-UHFFFAOYSA-N
XLogP2.82
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 177270275
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
CID 130441941
tert-butyl 2-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166801102
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
CID 170702100
tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471
tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
CID 162489649
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate (CID 171827883) is tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)CCC(N2Cc3c(NCCCCCCCN)cccc3C2=O)C1=O.
What is the InChIKey of tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate?
The InChIKey is XONRXAYIBLLFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-26(2,3)35-23(32)17-30-22(31)13-12-21(25(30)34)29-16-19-18(24(29)33)10-9-11-20(19)28-15-8-6-4-5-7-14-27/h9-11,21,28H,4-8,12-17,27H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate?
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate has a molecular weight of 486.61 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate is sourced from PubChem (CID 171827883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).