tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate

C28H37N5O4S2 — CID 58688610

IUPACtert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate
SMILESCSc1nc(-c2cnc(N(C(=O)OC(C)(C)C)C(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H37N5O4S2/c1-17(2)33(26(35)37-28(6,7)8)24-29-16-22(39-24)21-14-20(31-23(32-21)38-9)19-13-11-10-12-18(19)15-30-25(34)36-27(3,4)5/h10-14,16-17H,15H2,1-9H3,(H,30,34)
InChIKeyVLKRBNJALPXCRK-UHFFFAOYSA-N
MW571.77 g/mol
LogP7.16
Rot. Bonds7

About tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate

tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate (PubChem CID 58688610) has the molecular formula C28H37N5O4S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate
PubChem CID58688610
Molecular FormulaC28H37N5O4S2
Molecular Weight571.77 g/mol
Exact Mass571.23
IUPAC Nametert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate
SMILESCSc1nc(-c2cnc(N(C(=O)OC(C)(C)C)C(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H37N5O4S2/c1-17(2)33(26(35)37-28(6,7)8)24-29-16-22(39-24)21-14-20(31-23(32-21)38-9)19-13-11-10-12-18(19)15-30-25(34)36-27(3,4)5/h10-14,16-17H,15H2,1-9H3,(H,30,34)
InChIKeyVLKRBNJALPXCRK-UHFFFAOYSA-N
XLogP7.16
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate (CID 58688610) is tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate is CSc1nc(-c2cnc(N(C(=O)OC(C)(C)C)C(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate?
The InChIKey is VLKRBNJALPXCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S2/c1-17(2)33(26(35)37-28(6,7)8)24-29-16-22(39-24)21-14-20(31-23(32-21)38-9)19-13-11-10-12-18(19)15-30-25(34)36-27(3,4)5/h10-14,16-17H,15H2,1-9H3,(H,30,34).
What are the key properties of tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate?
tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate has a molecular weight of 571.77 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-methylsulfanylpyrimidin-4-yl]-1,3-thiazol-2-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 58688610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).