tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate

C27H38N4O5 — CID 170701880

IUPACtert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
SMILESC/C=C/CCN(CCCCNC(=O)OC(C)(C)C)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H38N4O5/c1-5-6-8-16-30(17-9-7-15-28-26(35)36-27(2,3)4)21-12-10-11-19-20(21)18-31(25(19)34)22-13-14-23(32)29-24(22)33/h5-6,10-12,22H,7-9,13-18H2,1-4H3,(H,28,35)(H,29,32,33)/b6-5+
InChIKeyITOGXJFJUVEUPC-AATRIKPKSA-N
MW498.62 g/mol
LogP3.53
Rot. Bonds10

About tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate (PubChem CID 170701880) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
PubChem CID170701880
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Nametert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
SMILESC/C=C/CCN(CCCCNC(=O)OC(C)(C)C)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H38N4O5/c1-5-6-8-16-30(17-9-7-15-28-26(35)36-27(2,3)4)21-12-10-11-19-20(21)18-31(25(19)34)22-13-14-23(32)29-24(22)33/h5-6,10-12,22H,7-9,13-18H2,1-4H3,(H,28,35)(H,29,32,33)/b6-5+
InChIKeyITOGXJFJUVEUPC-AATRIKPKSA-N
XLogP3.53
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
CID 170701960
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
CID 170702070
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 170701919
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclobutyl]ethyl]carbamate
CID 171809427
tert-butyl N-[5-amino-6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-6-oxohexyl]carbamate
CID 178109880
[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
CID 175565696
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
CID 170702100
N-[11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxoundecyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 147975273
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate (CID 170701880) is tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate is C/C=C/CCN(CCCCNC(=O)OC(C)(C)C)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate?
The InChIKey is ITOGXJFJUVEUPC-AATRIKPKSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-5-6-8-16-30(17-9-7-15-28-26(35)36-27(2,3)4)21-12-10-11-19-20(21)18-31(25(19)34)22-13-14-23(32)29-24(22)33/h5-6,10-12,22H,7-9,13-18H2,1-4H3,(H,28,35)(H,29,32,33)/b6-5+.
What are the key properties of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate has a molecular weight of 498.62 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate is sourced from PubChem (CID 170701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).