tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C26H31N5O4 — CID 175369511

IUPACtert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)c1cc(N)nc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1C#N
InChIInChI=1S/C26H31N5O4/c1-14(2)18-11-21(28)30-23(19(18)12-27)15-6-7-17-16(10-15)13-31(25(17)34)20(24(29)33)8-9-22(32)35-26(3,4)5/h6-7,10-11,14,20H,8-9,13H2,1-5H3,(H2,28,30)(H2,29,33)
InChIKeyXKAWXGOUINTFBK-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 175369511) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID175369511
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nametert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)c1cc(N)nc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1C#N
InChIInChI=1S/C26H31N5O4/c1-14(2)18-11-21(28)30-23(19(18)12-27)15-6-7-17-16(10-15)13-31(25(17)34)20(24(29)33)8-9-22(32)35-26(3,4)5/h6-7,10-11,14,20H,8-9,13H2,1-5H3,(H2,28,30)(H2,29,33)
InChIKeyXKAWXGOUINTFBK-UHFFFAOYSA-N
XLogP3.26
TPSA152.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 175369511) is tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)c1cc(N)nc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1C#N.
What is the InChIKey of tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is XKAWXGOUINTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-14(2)18-11-21(28)30-23(19(18)12-27)15-6-7-17-16(10-15)13-31(25(17)34)20(24(29)33)8-9-22(32)35-26(3,4)5/h6-7,10-11,14,20H,8-9,13H2,1-5H3,(H2,28,30)(H2,29,33).
What are the key properties of tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 477.57 g/mol, XLogP of 3.26, 7 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-(6-amino-3-cyano-4-propan-2-yl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 175369511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).