tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H40F2N4O6S — CID 118884847

IUPACtert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1[C@@](C)(C(=O)N2CCOCC2)SC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C28H40F2N4O6S/c1-16-27(8,18-14-17(31)15-19(29)20(18)30)32-22(41-28(16,9)21(35)33-10-12-38-13-11-33)34(23(36)39-25(2,3)4)24(37)40-26(5,6)7/h14-16H,10-13,31H2,1-9H3/t16?,27-,28-/m0/s1
InChIKeyIVFONRUUNHBTCB-XVZCBHAZSA-N
MW598.71 g/mol
LogP5.29
Rot. Bonds2

About tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118884847) has the molecular formula C28H40F2N4O6S and a molecular weight of 598.71 g/mol. Its IUPAC name is tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118884847
Molecular FormulaC28H40F2N4O6S
Molecular Weight598.71 g/mol
Exact Mass598.26
IUPAC Nametert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1[C@@](C)(C(=O)N2CCOCC2)SC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C28H40F2N4O6S/c1-16-27(8,18-14-17(31)15-19(29)20(18)30)32-22(41-28(16,9)21(35)33-10-12-38-13-11-33)34(23(36)39-25(2,3)4)24(37)40-26(5,6)7/h14-16H,10-13,31H2,1-9H3/t16?,27-,28-/m0/s1
InChIKeyIVFONRUUNHBTCB-XVZCBHAZSA-N
XLogP5.29
TPSA123.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118884847) is tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1[C@@](C)(C(=O)N2CCOCC2)SC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@]1(C)c1cc(N)cc(F)c1F.
What is the InChIKey of tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IVFONRUUNHBTCB-XVZCBHAZSA-N. The full InChI is InChI=1S/C28H40F2N4O6S/c1-16-27(8,18-14-17(31)15-19(29)20(18)30)32-22(41-28(16,9)21(35)33-10-12-38-13-11-33)34(23(36)39-25(2,3)4)24(37)40-26(5,6)7/h14-16H,10-13,31H2,1-9H3/t16?,27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 598.71 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,6S)-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-6-(morpholine-4-carbonyl)-5H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118884847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).