[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid

C31H42F3N2O12PS — CID 59131921

About [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid

[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid (PubChem CID 59131921) has the molecular formula C31H42F3N2O12PS and a molecular weight of 754.71 g/mol. Its IUPAC name is [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid
• PubChem CID: 59131921
• Molecular Formula: C31H42F3N2O12PS
• Molecular Weight: 754.71 g/mol
• Exact Mass: 754.21
• IUPAC Name: [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(O)OCC(F)(F)F)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C31H42F3N2O12PS/c1-20(2)15-36(50(41,42)24-10-8-22(43-3)9-11-24)16-27(37)26(35-30(38)48-28-17-45-29-25(28)12-13-44-29)14-21-4-6-23(7-5-21)46-19-49(39,40)47-18-31(32,33)34/h4-11,20,25-29,37H,12-19H2,1-3H3,(H,35,38)(H,39,40)/t25-,26-,27+,28-,29+/m0/s1
• InChIKey: XQDJEAAWHKBTJV-WNJKUOTESA-N
• XLogP: 3.90
• TPSA: 179.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.71
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid?

The IUPAC name of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid (CID 59131921) is [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid.

What is the SMILES notation for [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid?

The canonical SMILES for [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(O)OCC(F)(F)F)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

What is the InChIKey of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid?

The InChIKey is XQDJEAAWHKBTJV-WNJKUOTESA-N. The full InChI is InChI=1S/C31H42F3N2O12PS/c1-20(2)15-36(50(41,42)24-10-8-22(43-3)9-11-24)16-27(37)26(35-30(38)48-28-17-45-29-25(28)12-13-44-29)14-21-4-6-23(7-5-21)46-19-49(39,40)47-18-31(32,33)34/h4-11,20,25-29,37H,12-19H2,1-3H3,(H,35,38)(H,39,40)/t25-,26-,27+,28-,29+/m0/s1.

What are the key properties of [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid?

[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid has a molecular weight of 754.71 g/mol, XLogP of 3.90, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-(2,2,2-trifluoroethoxy)phosphinic acid is sourced from PubChem (CID 59131921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).