[(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C36H43FN4O9S — CID 70683981

About [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 70683981) has the molecular formula C36H43FN4O9S and a molecular weight of 726.82 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 70683981
• Molecular Formula: C36H43FN4O9S
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.27
• IUPAC Name: [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCc5cccc(F)c5)[C@H]43)cc2o1
• InChI: InChI=1S/C36H43FN4O9S/c1-22(2)17-41(51(44,45)26-12-13-27-30(16-26)49-35(38-3)39-27)18-29(42)28(15-23-8-5-4-6-9-23)40-36(43)50-32-21-48-34-33(32)31(20-47-34)46-19-24-10-7-11-25(37)14-24/h4-14,16,22,28-29,31-34,42H,15,17-21H2,1-3H3,(H,38,39)(H,40,43)/t28-,29+,31-,32-,33-,34+/m0/s1
• InChIKey: TVZMYFIYEUAAKX-CYGPSROHSA-N
• XLogP: 4.31
• TPSA: 161.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 70683981) is [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCc5cccc(F)c5)[C@H]43)cc2o1.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is TVZMYFIYEUAAKX-CYGPSROHSA-N. The full InChI is InChI=1S/C36H43FN4O9S/c1-22(2)17-41(51(44,45)26-12-13-27-30(16-26)49-35(38-3)39-27)18-29(42)28(15-23-8-5-4-6-9-23)40-36(43)50-32-21-48-34-33(32)31(20-47-34)46-19-24-10-7-11-25(37)14-24/h4-14,16,22,28-29,31-34,42H,15,17-21H2,1-3H3,(H,38,39)(H,40,43)/t28-,29+,31-,32-,33-,34+/m0/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 726.82 g/mol, XLogP of 4.31, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-[(3-fluorophenyl)methoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70683981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).