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

C28H40N6O6 — CID 178109880

IUPACtert-butyl N-[5-amino-6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)N1CCN(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C28H40N6O6/c1-28(2,3)40-27(39)30-12-5-4-8-20(29)26(38)33-15-13-32(14-16-33)21-9-6-7-18-19(21)17-34(25(18)37)22-10-11-23(35)31-24(22)36/h6-7,9,20,22H,4-5,8,10-17,29H2,1-3H3,(H,30,39)(H,31,35,36)
InChIKeyTWDQOAXHYYNSCW-UHFFFAOYSA-N
MW556.66 g/mol
LogP1.12
Rot. Bonds8

About 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

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 (PubChem CID 178109880) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-6-oxohexyl]carbamate
PubChem CID178109880
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Nametert-butyl N-[5-amino-6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)N1CCN(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C28H40N6O6/c1-28(2,3)40-27(39)30-12-5-4-8-20(29)26(38)33-15-13-32(14-16-33)21-9-6-7-18-19(21)17-34(25(18)37)22-10-11-23(35)31-24(22)36/h6-7,9,20,22H,4-5,8,10-17,29H2,1-3H3,(H,30,39)(H,31,35,36)
InChIKeyTWDQOAXHYYNSCW-UHFFFAOYSA-N
XLogP1.12
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
CID 170701960
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 178109904
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
CID 170701880
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730
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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCCC(N)C(=O)N1CCN(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 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?
The InChIKey is TWDQOAXHYYNSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-28(2,3)40-27(39)30-12-5-4-8-20(29)26(38)33-15-13-32(14-16-33)21-9-6-7-18-19(21)17-34(25(18)37)22-10-11-23(35)31-24(22)36/h6-7,9,20,22H,4-5,8,10-17,29H2,1-3H3,(H,30,39)(H,31,35,36).
What are the key properties of 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?
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 has a molecular weight of 556.66 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178109880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).