tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate

C39H49N5O9S — CID 89477890

IUPACtert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H49N5O9S/c1-24(2)54(48,49)28-19-17-27(18-20-28)30-22-40-33(44(35(46)51-38(6,7)8)36(47)52-39(9,10)11)32(41-30)31-21-29(42-53-31)26-15-13-25(14-16-26)23-43(12)34(45)50-37(3,4)5/h13-22,24H,23H2,1-12H3/i12D3
InChIKeyLYESIPJDDIDYJZ-SKCPBSGASA-N
MW766.93 g/mol
LogP8.69
Rot. Bonds9

About tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate

tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate (PubChem CID 89477890) has the molecular formula C39H49N5O9S and a molecular weight of 766.93 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate
PubChem CID89477890
Molecular FormulaC39H49N5O9S
Molecular Weight766.93 g/mol
Exact Mass766.34
IUPAC Nametert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C39H49N5O9S/c1-24(2)54(48,49)28-19-17-27(18-20-28)30-22-40-33(44(35(46)51-38(6,7)8)36(47)52-39(9,10)11)32(41-30)31-21-29(42-53-31)26-15-13-25(14-16-26)23-43(12)34(45)50-37(3,4)5/h13-22,24H,23H2,1-12H3/i12D3
InChIKeyLYESIPJDDIDYJZ-SKCPBSGASA-N
XLogP8.69
TPSA171.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate (CID 89477890) is tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate?
The InChIKey is LYESIPJDDIDYJZ-SKCPBSGASA-N. The full InChI is InChI=1S/C39H49N5O9S/c1-24(2)54(48,49)28-19-17-27(18-20-28)30-22-40-33(44(35(46)51-38(6,7)8)36(47)52-39(9,10)11)32(41-30)31-21-29(42-53-31)26-15-13-25(14-16-26)23-43(12)34(45)50-37(3,4)5/h13-22,24H,23H2,1-12H3/i12D3.
What are the key properties of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate?
tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate has a molecular weight of 766.93 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 89477890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).