ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate

C39H57N2O12P — CID 71211774

About ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate

ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 71211774) has the molecular formula C39H57N2O12P and a molecular weight of 776.86 g/mol. Its IUPAC name is ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 71211774
• Molecular Formula: C39H57N2O12P
• Molecular Weight: 776.86 g/mol
• Exact Mass: 776.36
• IUPAC Name: ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CCOC(=O)[C@H](C)CP(=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)Oc1ccccc1
• InChI: InChI=1S/C39H57N2O12P/c1-8-47-35(43)27(4)24-54(46,53-30-12-10-9-11-13-30)25-50-29-16-14-28(15-17-29)20-32(40-37(44)51-34-23-49-36-31(34)18-19-48-36)33(42)22-41(21-26(2)3)38(45)52-39(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-,54?/m1/s1
• InChIKey: XVMJVSUSKWEWHO-JGQKODCVSA-N
• XLogP: 6.23
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.86
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate (CID 71211774) is ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate is CCOC(=O)[C@H](C)CP(=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)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is XVMJVSUSKWEWHO-JGQKODCVSA-N. The full InChI is InChI=1S/C39H57N2O12P/c1-8-47-35(43)27(4)24-54(46,53-30-12-10-9-11-13-30)25-50-29-16-14-28(15-17-29)20-32(40-37(44)51-34-23-49-36-31(34)18-19-48-36)33(42)22-41(21-26(2)3)38(45)52-39(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-,54?/m1/s1.

What are the key properties of ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate?

ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 776.86 g/mol, XLogP of 6.23, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[[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-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 71211774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).