tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C25H34N2O6 — CID 134579626

IUPACtert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(C3CCC4(CC3)OCCO4)ccc2C1=O
InChIInChI=1S/C25H34N2O6/c1-24(2,3)33-21(28)7-6-20(22(26)29)27-15-18-14-17(4-5-19(18)23(27)30)16-8-10-25(11-9-16)31-12-13-32-25/h4-5,14,16,20H,6-13,15H2,1-3H3,(H2,26,29)
InChIKeyPNFSEUZVDQUGDG-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 134579626) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID134579626
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Nametert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(C3CCC4(CC3)OCCO4)ccc2C1=O
InChIInChI=1S/C25H34N2O6/c1-24(2,3)33-21(28)7-6-20(22(26)29)27-15-18-14-17(4-5-19(18)23(27)30)16-8-10-25(11-9-16)31-12-13-32-25/h4-5,14,16,20H,6-13,15H2,1-3H3,(H2,26,29)
InChIKeyPNFSEUZVDQUGDG-UHFFFAOYSA-N
XLogP3.02
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl 5-amino-4-[6-[2-(4,4-dimethylcyclohexyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075847
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478
tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240672

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 134579626) is tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(C3CCC4(CC3)OCCO4)ccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is PNFSEUZVDQUGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-24(2,3)33-21(28)7-6-20(22(26)29)27-15-18-14-17(4-5-19(18)23(27)30)16-8-10-25(11-9-16)31-12-13-32-25/h4-5,14,16,20H,6-13,15H2,1-3H3,(H2,26,29).
What are the key properties of tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 458.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 134579626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).