ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate

C40H54N3O13PS — CID 89111676

About ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate

ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate (PubChem CID 89111676) has the molecular formula C40H54N3O13PS and a molecular weight of 847.92 g/mol. Its IUPAC name is ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate
• PubChem CID: 89111676
• Molecular Formula: C40H54N3O13PS
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.31
• IUPAC Name: ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate
• SMILES: CCOC(=O)COP(=O)(Oc1ccccc1)c1ccc(CN(C)C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H54N3O13PS/c1-6-51-38(45)27-54-57(47,56-31-10-8-7-9-11-31)32-16-12-29(13-17-32)23-42(4)24-35(41-40(46)55-37-26-53-39-34(37)20-21-52-39)36(44)25-43(22-28(2)3)58(48,49)33-18-14-30(50-5)15-19-33/h7-19,28,34-37,39,44H,6,20-27H2,1-5H3,(H,41,46)/t34-,35-,36+,37-,39+,57?/m0/s1
• InChIKey: ORKGKHDCSUJGPY-SKQJETHRSA-N
• XLogP: 4.17
• TPSA: 188.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate?

The IUPAC name of ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate (CID 89111676) is ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate.

What is the SMILES notation for ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate?

The canonical SMILES for ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate is CCOC(=O)COP(=O)(Oc1ccccc1)c1ccc(CN(C)C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate?

The InChIKey is ORKGKHDCSUJGPY-SKQJETHRSA-N. The full InChI is InChI=1S/C40H54N3O13PS/c1-6-51-38(45)27-54-57(47,56-31-10-8-7-9-11-31)32-16-12-29(13-17-32)23-42(4)24-35(41-40(46)55-37-26-53-39-34(37)20-21-52-39)36(44)25-43(22-28(2)3)58(48,49)33-18-14-30(50-5)15-19-33/h7-19,28,34-37,39,44H,6,20-27H2,1-5H3,(H,41,46)/t34-,35-,36+,37-,39+,57?/m0/s1.

What are the key properties of ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate?

ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate has a molecular weight of 847.92 g/mol, XLogP of 4.17, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-methylamino]methyl]phenyl]-phenoxyphosphoryl]oxyacetate is sourced from PubChem (CID 89111676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).