[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate

C32H43FN4O7S2 — CID 154815594

About [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate (PubChem CID 154815594) has the molecular formula C32H43FN4O7S2 and a molecular weight of 678.85 g/mol. Its IUPAC name is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate
• PubChem CID: 154815594
• Molecular Formula: C32H43FN4O7S2
• Molecular Weight: 678.85 g/mol
• Exact Mass: 678.26
• IUPAC Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1
• InChI: InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1
• InChIKey: WPVDDEUIEFPGMZ-JMLJTDODSA-N
• XLogP: 4.75
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.85
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate?

The IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate (CID 154815594) is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate?

The canonical SMILES for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC(C)C)sc2c1.

What is the InChIKey of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate?

The InChIKey is WPVDDEUIEFPGMZ-JMLJTDODSA-N. The full InChI is InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1.

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

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate has a molecular weight of 678.85 g/mol, XLogP of 4.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 154815594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).