[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid

C34H43N2O11PS — CID 16729937

About [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid

[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid (PubChem CID 16729937) has the molecular formula C34H43N2O11PS and a molecular weight of 718.76 g/mol. Its IUPAC name is [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid.

Molecular Properties

• Compound Name: [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid
• PubChem CID: 16729937
• Molecular Formula: C34H43N2O11PS
• Molecular Weight: 718.76 g/mol
• Exact Mass: 718.23
• IUPAC Name: [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)Oc2ccccc2)cc1
• InChI: InChI=1S/C34H43N2O11PS/c1-24(2)20-36(49(41,42)28-15-13-26(14-16-28)45-23-48(39,40)47-27-11-7-4-8-12-27)21-31(37)30(19-25-9-5-3-6-10-25)35-34(38)46-32-22-44-33-29(32)17-18-43-33/h3-16,24,29-33,37H,17-23H2,1-2H3,(H,35,38)(H,39,40)/t29-,30-,31+,32-,33+/m0/s1
• InChIKey: NKDCVFOJAZXPRK-NKVOBILMSA-N
• XLogP: 4.39
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.76
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid?

The IUPAC name of [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid (CID 16729937) is [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid.

What is the SMILES notation for [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid?

The canonical SMILES for [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)Oc2ccccc2)cc1.

What is the InChIKey of [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid?

The InChIKey is NKDCVFOJAZXPRK-NKVOBILMSA-N. The full InChI is InChI=1S/C34H43N2O11PS/c1-24(2)20-36(49(41,42)28-15-13-26(14-16-28)45-23-48(39,40)47-27-11-7-4-8-12-27)21-31(37)30(19-25-9-5-3-6-10-25)35-34(38)46-32-22-44-33-29(32)17-18-43-33/h3-16,24,29-33,37H,17-23H2,1-2H3,(H,35,38)(H,39,40)/t29-,30-,31+,32-,33+/m0/s1.

What are the key properties of [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid?

[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid has a molecular weight of 718.76 g/mol, XLogP of 4.39, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid is sourced from PubChem (CID 16729937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).