[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate

C43H56F2N2O17S — CID 175890321

About [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 175890321) has the molecular formula C43H56F2N2O17S and a molecular weight of 942.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
• PubChem CID: 175890321
• Molecular Formula: C43H56F2N2O17S
• Molecular Weight: 942.98 g/mol
• Exact Mass: 942.33
• IUPAC Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
• SMILES: COc1cc2c(c(F)c1OCCCOc1c(OC)cc3sc(C(=O)CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc3c1F)CN(C(=O)CCC(=O)O[C@@H](C)CNC(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C43H56F2N2O17S/c1-22(17-46-42(57)64-43(2,3)4)63-35(54)11-9-33(52)47-18-23-14-29(58-5)40(37(45)25(23)19-47)60-12-7-13-61-41-30(59-6)16-31-24(36(41)44)15-32(65-31)26(49)8-10-34(53)62-21-28(51)39(56)38(55)27(50)20-48/h14-16,22,27-28,38-39,48,50-51,55-56H,7-13,17-21H2,1-6H3,(H,46,57)/t22-,27+,28+,38+,39+/m0/s1
• InChIKey: JRCFRSUJEOXPRN-YACORSKISA-N
• XLogP: 3.07
• TPSA: 266.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.98
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate (CID 175890321) is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate is COc1cc2c(c(F)c1OCCCOc1c(OC)cc3sc(C(=O)CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc3c1F)CN(C(=O)CCC(=O)O[C@@H](C)CNC(=O)OC(C)(C)C)C2.

What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

The InChIKey is JRCFRSUJEOXPRN-YACORSKISA-N. The full InChI is InChI=1S/C43H56F2N2O17S/c1-22(17-46-42(57)64-43(2,3)4)63-35(54)11-9-33(52)47-18-23-14-29(58-5)40(37(45)25(23)19-47)60-12-7-13-61-41-30(59-6)16-31-24(36(41)44)15-32(65-31)26(49)8-10-34(53)62-21-28(51)39(56)38(55)27(50)20-48/h14-16,22,27-28,38-39,48,50-51,55-56H,7-13,17-21H2,1-6H3,(H,46,57)/t22-,27+,28+,38+,39+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 942.98 g/mol, XLogP of 3.07, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-4-oxobutanoyl]-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 175890321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).