2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C34H44F2N4O7S2 — CID 146954356

About 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 146954356) has the molecular formula C34H44F2N4O7S2 and a molecular weight of 722.88 g/mol. Its IUPAC name is 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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: 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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: 146954356
• Molecular Formula: C34H44F2N4O7S2
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.26
• IUPAC Name: 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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)OCC[C@@H]1CO[C@@H]2OCCC[C@H]12)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C34H44F2N4O7S2/c1-20(2)17-40(49(43,44)26-7-8-28-31(16-26)48-33(38-28)37-25-5-6-25)18-30(41)29(14-21-12-23(35)15-24(36)13-21)39-34(42)46-11-9-22-19-47-32-27(22)4-3-10-45-32/h7-8,12-13,15-16,20,22,25,27,29-30,32,41H,3-6,9-11,14,17-19H2,1-2H3,(H,37,38)(H,39,42)/t22-,27-,29+,30-,32+/m1/s1
• InChIKey: AJIODNOQQVZARX-DGVLQIJDSA-N
• XLogP: 5.28
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 146954356) is 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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)OCC[C@@H]1CO[C@@H]2OCCC[C@H]12)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 AJIODNOQQVZARX-DGVLQIJDSA-N. The full InChI is InChI=1S/C34H44F2N4O7S2/c1-20(2)17-40(49(43,44)26-7-8-28-31(16-26)48-33(38-28)37-25-5-6-25)18-30(41)29(14-21-12-23(35)15-24(36)13-21)39-34(42)46-11-9-22-19-47-32-27(22)4-3-10-45-32/h7-8,12-13,15-16,20,22,25,27,29-30,32,41H,3-6,9-11,14,17-19H2,1-2H3,(H,37,38)(H,39,42)/t22-,27-,29+,30-,32+/m1/s1.

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

2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 722.88 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]ethyl 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 146954356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).