tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H36N4O5S2 — CID 126726879

IUPACtert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC[C@@]1(C)C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@@]2(c2nc(N)cs2)CO1
InChIInChI=1S/C23H36N4O5S2/c1-9-22(8)10-14-11-34-17(26-23(14,13-30-22)16-25-15(24)12-33-16)27(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h12,14H,9-11,13,24H2,1-8H3/t14-,22-,23-/m0/s1
InChIKeyFRRZSDXMNIZVQP-CVRXJBIPSA-N
MW512.70 g/mol
LogP5.40
Rot. Bonds2

About tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126726879) has the molecular formula C23H36N4O5S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126726879
Molecular FormulaC23H36N4O5S2
Molecular Weight512.70 g/mol
Exact Mass512.21
IUPAC Nametert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC[C@@]1(C)C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@@]2(c2nc(N)cs2)CO1
InChIInChI=1S/C23H36N4O5S2/c1-9-22(8)10-14-11-34-17(26-23(14,13-30-22)16-25-15(24)12-33-16)27(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h12,14H,9-11,13,24H2,1-8H3/t14-,22-,23-/m0/s1
InChIKeyFRRZSDXMNIZVQP-CVRXJBIPSA-N
XLogP5.40
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126726879) is tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC[C@@]1(C)C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@@]2(c2nc(N)cs2)CO1.
What is the InChIKey of tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FRRZSDXMNIZVQP-CVRXJBIPSA-N. The full InChI is InChI=1S/C23H36N4O5S2/c1-9-22(8)10-14-11-34-17(26-23(14,13-30-22)16-25-15(24)12-33-16)27(18(28)31-20(2,3)4)19(29)32-21(5,6)7/h12,14H,9-11,13,24H2,1-8H3/t14-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 512.70 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-ethyl-6-methyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).