[(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C36H49F2N5O7S2 — CID 146245067

About [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

[(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 146245067) has the molecular formula C36H49F2N5O7S2 and a molecular weight of 765.95 g/mol. Its IUPAC name is [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 146245067
• Molecular Formula: C36H49F2N5O7S2
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.30
• IUPAC Name: [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@](C)(NC(C)C)[C@@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C36H49F2N5O7S2/c1-20(2)17-43(52(46,47)26-8-9-27-31(16-26)51-34(40-27)39-25-6-7-25)18-29(44)28(14-22-12-23(37)15-24(38)13-22)41-35(45)50-30-19-49-33-32(30)36(5,10-11-48-33)42-21(3)4/h8-9,12-13,15-16,20-21,25,28-30,32-33,42,44H,6-7,10-11,14,17-19H2,1-5H3,(H,39,40)(H,41,45)/t28-,29+,30+,32+,33-,36-/m0/s1
• InChIKey: ZXUJWFGKVGSIDU-JJBVSDJLSA-N
• XLogP: 5.01
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 146245067) is [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@](C)(NC(C)C)[C@@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The InChIKey is ZXUJWFGKVGSIDU-JJBVSDJLSA-N. The full InChI is InChI=1S/C36H49F2N5O7S2/c1-20(2)17-43(52(46,47)26-8-9-27-31(16-26)51-34(40-27)39-25-6-7-25)18-29(44)28(14-22-12-23(37)15-24(38)13-22)41-35(45)50-30-19-49-33-32(30)36(5,10-11-48-33)42-21(3)4/h8-9,12-13,15-16,20-21,25,28-30,32-33,42,44H,6-7,10-11,14,17-19H2,1-5H3,(H,39,40)(H,41,45)/t28-,29+,30+,32+,33-,36-/m0/s1.

What are the key properties of [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

[(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 765.95 g/mol, XLogP of 5.01, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 146245067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).