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

C45H57F3N3O15PS — CID 89111512

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

[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 89111512) has the molecular formula C45H57F3N3O15PS and a molecular weight of 999.99 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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
• PubChem CID: 89111512
• Molecular Formula: C45H57F3N3O15PS
• Molecular Weight: 999.99 g/mol
• Exact Mass: 999.32
• IUPAC Name: [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](OC(=O)C(NC(=O)C(F)(F)F)C(C)C)[C@H](Cc2ccc(OCP(=O)(Oc3ccccc3)O[C@@H](C)C=O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C45H57F3N3O15PS/c1-28(2)23-51(68(57,58)35-18-16-32(59-6)17-19-35)24-38(63-41(53)40(29(3)4)50-43(54)45(46,47)48)37(49-44(55)64-39-26-61-42-36(39)20-21-60-42)22-31-12-14-33(15-13-31)62-27-67(56,65-30(5)25-52)66-34-10-8-7-9-11-34/h7-19,25,28-30,36-40,42H,20-24,26-27H2,1-6H3,(H,49,55)(H,50,54)/t30-,36-,37-,38+,39-,40?,42+,67?/m0/s1
• InChIKey: SOZYHVQFZVMPPN-OWFRSMMWSA-N
• XLogP: 6.27
• TPSA: 220.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 89111512) is [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](OC(=O)C(NC(=O)C(F)(F)F)C(C)C)[C@H](Cc2ccc(OCP(=O)(Oc3ccccc3)O[C@@H](C)C=O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The InChIKey is SOZYHVQFZVMPPN-OWFRSMMWSA-N. The full InChI is InChI=1S/C45H57F3N3O15PS/c1-28(2)23-51(68(57,58)35-18-16-32(59-6)17-19-35)24-38(63-41(53)40(29(3)4)50-43(54)45(46,47)48)37(49-44(55)64-39-26-61-42-36(39)20-21-60-42)22-31-12-14-33(15-13-31)62-27-67(56,65-30(5)25-52)66-34-10-8-7-9-11-34/h7-19,25,28-30,36-40,42H,20-24,26-27H2,1-6H3,(H,49,55)(H,50,54)/t30-,36-,37-,38+,39-,40?,42+,67?/m0/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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 999.99 g/mol, XLogP of 6.27, 24 rotatable bonds, 2 hydrogen bond donors, and 15 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]-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[4-[[[(2S)-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]methoxy]phenyl]butan-2-yl] (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 89111512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).