[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate

C43H50F3N2O12PS — CID 16729906

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate (PubChem CID 16729906) has the molecular formula C43H50F3N2O12PS and a molecular weight of 906.91 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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate
• PubChem CID: 16729906
• Molecular Formula: C43H50F3N2O12PS
• Molecular Weight: 906.91 g/mol
• Exact Mass: 906.28
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C43H50F3N2O12PS/c1-30(2)24-48(62(52,53)36-19-17-35(18-20-36)60-43(44,45)46)25-39(49)38(47-42(50)59-40-28-55-41-37(40)21-22-54-41)23-31-13-15-34(16-14-31)56-29-61(51,57-26-32-9-5-3-6-10-32)58-27-33-11-7-4-8-12-33/h3-20,30,37-41,49H,21-29H2,1-2H3,(H,47,50)/t37-,38-,39+,40-,41+/m0/s1
• InChIKey: CNECOJMEKQXDET-ZQMFYLDSSA-N
• XLogP: 7.65
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.91
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate (CID 16729906) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC(F)(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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate?

The InChIKey is CNECOJMEKQXDET-ZQMFYLDSSA-N. The full InChI is InChI=1S/C43H50F3N2O12PS/c1-30(2)24-48(62(52,53)36-19-17-35(18-20-36)60-43(44,45)46)25-39(49)38(47-42(50)59-40-28-55-41-37(40)21-22-54-41)23-31-13-15-34(16-14-31)56-29-61(51,57-26-32-9-5-3-6-10-32)58-27-33-11-7-4-8-12-33/h3-20,30,37-41,49H,21-29H2,1-2H3,(H,47,50)/t37-,38-,39+,40-,41+/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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate has a molecular weight of 906.91 g/mol, XLogP of 7.65, 21 rotatable bonds, 2 hydrogen bond donors, and 12 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)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 16729906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).