tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate

C22H36N6O5 — CID 11641252

IUPACtert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate
SMILESCC(C)C(Nc1nc2nonc2nc1NC(C(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N6O5/c1-11(2)13(19(29)31-21(5,6)7)23-15-16(26-18-17(25-15)27-33-28-18)24-14(12(3)4)20(30)32-22(8,9)10/h11-14H,1-10H3,(H,23,25,27)(H,24,26,28)
InChIKeyHIQRAENKVSHGFQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.57
Rot. Bonds8

About tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate

tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate (PubChem CID 11641252) has the molecular formula C22H36N6O5 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate
PubChem CID11641252
Molecular FormulaC22H36N6O5
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Nametert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate
SMILESCC(C)C(Nc1nc2nonc2nc1NC(C(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N6O5/c1-11(2)13(19(29)31-21(5,6)7)23-15-16(26-18-17(25-15)27-33-28-18)24-14(12(3)4)20(30)32-22(8,9)10/h11-14H,1-10H3,(H,23,25,27)(H,24,26,28)
InChIKeyHIQRAENKVSHGFQ-UHFFFAOYSA-N
XLogP3.57
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate (CID 11641252) is tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate is CC(C)C(Nc1nc2nonc2nc1NC(C(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate?
The InChIKey is HIQRAENKVSHGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O5/c1-11(2)13(19(29)31-21(5,6)7)23-15-16(26-18-17(25-15)27-33-28-18)24-14(12(3)4)20(30)32-22(8,9)10/h11-14H,1-10H3,(H,23,25,27)(H,24,26,28).
What are the key properties of tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate?
tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate has a molecular weight of 464.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[[5-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]butanoate is sourced from PubChem (CID 11641252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).