[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid

C28H38FN2O11PS — CID 71211772

About [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid

[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid (PubChem CID 71211772) has the molecular formula C28H38FN2O11PS and a molecular weight of 660.65 g/mol. Its IUPAC name is [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid
• PubChem CID: 71211772
• Molecular Formula: C28H38FN2O11PS
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.19
• IUPAC Name: [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H38FN2O11PS/c1-18(2)14-31(44(37,38)22-9-5-20(29)6-10-22)15-25(32)24(13-19-3-7-21(8-4-19)41-17-43(34,35)36)30-28(33)42-26-16-40-27-23(26)11-12-39-27/h3-10,18,23-27,32H,11-17H2,1-2H3,(H,30,33)(H2,34,35,36)/t23-,24-,25+,26?,27+/m0/s1
• InChIKey: MJZMIPPKPZUTQI-VVLGCECJSA-N
• XLogP: 2.45
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

The IUPAC name of [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid (CID 71211772) is [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid.

What is the SMILES notation for [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

The canonical SMILES for [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

The InChIKey is MJZMIPPKPZUTQI-VVLGCECJSA-N. The full InChI is InChI=1S/C28H38FN2O11PS/c1-18(2)14-31(44(37,38)22-9-5-20(29)6-10-22)15-25(32)24(13-19-3-7-21(8-4-19)41-17-43(34,35)36)30-28(33)42-26-16-40-27-23(26)11-12-39-27/h3-10,18,23-27,32H,11-17H2,1-2H3,(H,30,33)(H2,34,35,36)/t23-,24-,25+,26?,27+/m0/s1.

What are the key properties of [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid?

[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid has a molecular weight of 660.65 g/mol, XLogP of 2.45, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 71211772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).