[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C50H70N3O17PS — CID 91397781

About [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 91397781) has the molecular formula C50H70N3O17PS and a molecular weight of 1048.15 g/mol. Its IUPAC name is [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 91397781
• Molecular Formula: C50H70N3O17PS
• Molecular Weight: 1048.15 g/mol
• Exact Mass: 1047.42
• IUPAC Name: [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• 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](CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1)Oc1ccccc1
• InChI: InChI=1S/C50H70N3O17PS/c1-11-62-45(54)34(6)69-71(58,70-38-15-13-12-14-16-38)31-65-37-19-17-35(18-20-37)27-41(51-48(56)67-43-30-64-47-40(43)25-26-63-47)42(66-46(55)44(33(4)5)52-49(57)68-50(7,8)9)29-53(28-32(2)3)72(59,60)39-23-21-36(61-10)22-24-39/h12-24,32-34,40-44,47H,11,25-31H2,1-10H3,(H,51,56)(H,52,57)/t34-,40+,41+,42-,43+,44?,47-,71?/m1/s1
• InChIKey: FISJEAAMVLQAFA-LZSBKIHRSA-N
• XLogP: 7.48
• TPSA: 239.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.15
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 91397781) is [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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](CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1)Oc1ccccc1.

What is the InChIKey of [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is FISJEAAMVLQAFA-LZSBKIHRSA-N. The full InChI is InChI=1S/C50H70N3O17PS/c1-11-62-45(54)34(6)69-71(58,70-38-15-13-12-14-16-38)31-65-37-19-17-35(18-20-37)27-41(51-48(56)67-43-30-64-47-40(43)25-26-63-47)42(66-46(55)44(33(4)5)52-49(57)68-50(7,8)9)29-53(28-32(2)3)72(59,60)39-23-21-36(61-10)22-24-39/h12-24,32-34,40-44,47H,11,25-31H2,1-10H3,(H,51,56)(H,52,57)/t34-,40+,41+,42-,43+,44?,47-,71?/m1/s1.

What are the key properties of [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1048.15 g/mol, XLogP of 7.48, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[4-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 91397781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).