tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate

C28H32N6O5S — CID 156817293

IUPACtert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(=O)NS(=O)c1ccc(NC(=O)c2nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cnc2N)cc1
InChIInChI=1S/C28H32N6O5S/c1-17(35)33-40(38)21-13-11-20(12-14-21)31-26(36)24-25(29)30-16-22(32-24)18-7-9-19(10-8-18)23-6-5-15-34(23)27(37)39-28(2,3)4/h7-14,16,23H,5-6,15H2,1-4H3,(H2,29,30)(H,31,36)(H,33,35)
InChIKeyWDEPQYMFUHXZMP-UHFFFAOYSA-N
MW564.67 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 156817293) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID156817293
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Nametert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(=O)NS(=O)c1ccc(NC(=O)c2nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cnc2N)cc1
InChIInChI=1S/C28H32N6O5S/c1-17(35)33-40(38)21-13-11-20(12-14-21)31-26(36)24-25(29)30-16-22(32-24)18-7-9-19(10-8-18)23-6-5-15-34(23)27(37)39-28(2,3)4/h7-14,16,23H,5-6,15H2,1-4H3,(H2,29,30)(H,31,36)(H,33,35)
InChIKeyWDEPQYMFUHXZMP-UHFFFAOYSA-N
XLogP4.21
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 156817293) is tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate is CC(=O)NS(=O)c1ccc(NC(=O)c2nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cnc2N)cc1.
What is the InChIKey of tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is WDEPQYMFUHXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-17(35)33-40(38)21-13-11-20(12-14-21)31-26(36)24-25(29)30-16-22(32-24)18-7-9-19(10-8-18)23-6-5-15-34(23)27(37)39-28(2,3)4/h7-14,16,23H,5-6,15H2,1-4H3,(H2,29,30)(H,31,36)(H,33,35).
What are the key properties of tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 564.67 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[6-[(4-acetylsulfinamoylphenyl)carbamoyl]-5-aminopyrazin-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156817293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).