tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C26H37N3O7 — CID 134579721

IUPACtert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OC3CC(NC(=O)OC(C)(C)C)C3)ccc2C1=O
InChIInChI=1S/C26H37N3O7/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-15-11-17(7-8-19(15)23(29)32)34-18-12-16(13-18)28-24(33)36-26(4,5)6/h7-8,11,16,18,20H,9-10,12-14H2,1-6H3,(H2,27,31)(H,28,33)
InChIKeyWEXXNJCJAPAMGU-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.05
Rot. Bonds8

About tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 134579721) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID134579721
Molecular FormulaC26H37N3O7
Molecular Weight503.60 g/mol
Exact Mass503.26
IUPAC Nametert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OC3CC(NC(=O)OC(C)(C)C)C3)ccc2C1=O
InChIInChI=1S/C26H37N3O7/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-15-11-17(7-8-19(15)23(29)32)34-18-12-16(13-18)28-24(33)36-26(4,5)6/h7-8,11,16,18,20H,9-10,12-14H2,1-6H3,(H2,27,31)(H,28,33)
InChIKeyWEXXNJCJAPAMGU-UHFFFAOYSA-N
XLogP3.05
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
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
dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
CID 167400567
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 (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 146502271
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-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 134579721) is tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OC3CC(NC(=O)OC(C)(C)C)C3)ccc2C1=O.
What is the InChIKey of tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is WEXXNJCJAPAMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O7/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-15-11-17(7-8-19(15)23(29)32)34-18-12-16(13-18)28-24(33)36-26(4,5)6/h7-8,11,16,18,20H,9-10,12-14H2,1-6H3,(H2,27,31)(H,28,33).
What are the key properties of tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 503.60 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 134579721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).