ethyl (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

C39H57N2O13P — CID 89110347

About ethyl (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

ethyl (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 89110347) has the molecular formula C39H57N2O13P and a molecular weight of 792.86 g/mol. Its IUPAC name is ethyl (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: ethyl (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: 89110347
• Molecular Formula: C39H57N2O13P
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.36
• IUPAC Name: ethyl (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: CCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)C(=O)OC(C)(C)C)cc1)OCc1ccccc1
• InChI: InChI=1S/C39H57N2O13P/c1-8-47-35(43)27(4)54-55(46,51-23-29-12-10-9-11-13-29)25-50-30-16-14-28(15-17-30)20-32(40-37(44)52-34-24-49-36-31(34)18-19-48-36)33(42)22-41(21-26(2)3)38(45)53-39(5,6)7/h9-17,26-27,31-34,36,42H,8,18-25H2,1-7H3,(H,40,44)/t27-,31+,32+,33-,34+,36-,55?/m1/s1
• InChIKey: UVRVZOOQPQFYKI-NOTZYTEYSA-N
• XLogP: 6.05
• TPSA: 177.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	6.05
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 ethyl (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 ethyl (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 89110347) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)C(=O)OC(C)(C)C)cc1)OCc1ccccc1.

What is the InChIKey of ethyl (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 UVRVZOOQPQFYKI-NOTZYTEYSA-N. The full InChI is InChI=1S/C39H57N2O13P/c1-8-47-35(43)27(4)54-55(46,51-23-29-12-10-9-11-13-29)25-50-30-16-14-28(15-17-30)20-32(40-37(44)52-34-24-49-36-31(34)18-19-48-36)33(42)22-41(21-26(2)3)38(45)53-39(5,6)7/h9-17,26-27,31-34,36,42H,8,18-25H2,1-7H3,(H,40,44)/t27-,31+,32+,33-,34+,36-,55?/m1/s1.

What are the key properties of ethyl (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?

ethyl (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 792.86 g/mol, XLogP of 6.05, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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 89110347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).