benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate

C44H59N2O13P — CID 90939062

About benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate

benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate (PubChem CID 90939062) has the molecular formula C44H59N2O13P and a molecular weight of 854.93 g/mol. Its IUPAC name is benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate
• PubChem CID: 90939062
• Molecular Formula: C44H59N2O13P
• Molecular Weight: 854.93 g/mol
• Exact Mass: 854.38
• IUPAC Name: benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H59N2O13P/c1-30(2)24-46(43(50)58-44(4,5)6)25-38(47)37(45-42(49)57-39-28-54-41-36(39)21-22-52-41)23-32-17-19-35(20-18-32)55-29-60(51,56-27-34-15-11-8-12-16-34)59-31(3)40(48)53-26-33-13-9-7-10-14-33/h7-20,30-31,36-39,41,47H,21-29H2,1-6H3,(H,45,49)/t31-,36+,37+,38-,39+,41-,60?/m1/s1
• InChIKey: SXQNJUCICOXEEF-GAUXIRCFSA-N
• XLogP: 7.23
• TPSA: 177.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.93
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate?

The IUPAC name of benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate (CID 90939062) is benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate.

What is the SMILES notation for benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate?

The canonical SMILES for benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate?

The InChIKey is SXQNJUCICOXEEF-GAUXIRCFSA-N. The full InChI is InChI=1S/C44H59N2O13P/c1-30(2)24-46(43(50)58-44(4,5)6)25-38(47)37(45-42(49)57-39-28-54-41-36(39)21-22-52-41)23-32-17-19-35(20-18-32)55-29-60(51,56-27-34-15-11-8-12-16-34)59-31(3)40(48)53-26-33-13-9-7-10-14-33/h7-20,30-31,36-39,41,47H,21-29H2,1-6H3,(H,45,49)/t31-,36+,37+,38-,39+,41-,60?/m1/s1.

What are the key properties of benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate?

benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate has a molecular weight of 854.93 g/mol, XLogP of 7.23, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 90939062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).