[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C28H37F2N3O7S — CID 24995719

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 24995719) has the molecular formula C28H37F2N3O7S and a molecular weight of 597.68 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 24995719
• Molecular Formula: C28H37F2N3O7S
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.23
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C28H37F2N3O7S/c1-18(2)15-33(41(35,36)21-10-8-20(9-11-21)39-27(29)30)16-23(31)24(14-19-6-4-3-5-7-19)32-28(34)40-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-27H,12-17,31H2,1-2H3,(H,32,34)/t22-,23+,24-,25-,26+/m0/s1
• InChIKey: FJXFWWXRHFPVDO-QJJBCJIQSA-N
• XLogP: 3.36
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 24995719) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC(F)F)cc1.

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

The InChIKey is FJXFWWXRHFPVDO-QJJBCJIQSA-N. The full InChI is InChI=1S/C28H37F2N3O7S/c1-18(2)15-33(41(35,36)21-10-8-20(9-11-21)39-27(29)30)16-23(31)24(14-19-6-4-3-5-7-19)32-28(34)40-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-27H,12-17,31H2,1-2H3,(H,32,34)/t22-,23+,24-,25-,26+/m0/s1.

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 597.68 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[[4-(difluoromethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 24995719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).