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

C26H31N5O4 — CID 166174020

IUPACtert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCCCc1cc(N)nc(-c2ccc3c(c2)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1C#N
InChIInChI=1S/C26H31N5O4/c1-5-6-15-12-21(28)30-23(19(15)13-27)16-7-8-18-17(11-16)14-31(25(18)34)20(24(29)33)9-10-22(32)35-26(2,3)4/h7-8,11-12,20H,5-6,9-10,14H2,1-4H3,(H2,28,30)(H2,29,33)/t20-/m0/s1
InChIKeyLVCLSMMRPOIHAA-FQEVSTJZSA-N
MW477.57 g/mol
LogP3.09
Rot. Bonds8

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

tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 166174020) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID166174020
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nametert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCCCc1cc(N)nc(-c2ccc3c(c2)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1C#N
InChIInChI=1S/C26H31N5O4/c1-5-6-15-12-21(28)30-23(19(15)13-27)16-7-8-18-17(11-16)14-31(25(18)34)20(24(29)33)9-10-22(32)35-26(2,3)4/h7-8,11-12,20H,5-6,9-10,14H2,1-4H3,(H2,28,30)(H2,29,33)/t20-/m0/s1
InChIKeyLVCLSMMRPOIHAA-FQEVSTJZSA-N
XLogP3.09
TPSA152.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
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-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-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240672
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
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 (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-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 170171332
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 166174020) is tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CCCc1cc(N)nc(-c2ccc3c(c2)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c1C#N.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is LVCLSMMRPOIHAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-5-6-15-12-21(28)30-23(19(15)13-27)16-7-8-18-17(11-16)14-31(25(18)34)20(24(29)33)9-10-22(32)35-26(2,3)4/h7-8,11-12,20H,5-6,9-10,14H2,1-4H3,(H2,28,30)(H2,29,33)/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 477.57 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 166174020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).