[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C33H39F5N4O8S — CID 135470318

About [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 135470318) has the molecular formula C33H39F5N4O8S and a molecular weight of 746.75 g/mol. Its IUPAC name is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 135470318
• Molecular Formula: C33H39F5N4O8S
• Molecular Weight: 746.75 g/mol
• Exact Mass: 746.24
• IUPAC Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2OCCC21)S(=O)(=O)c1ccc2[nH]c(O)c(/C=N/CC(F)(F)C(F)(F)F)c2c1
• InChI: InChI=1S/C33H39F5N4O8S/c1-19(2)15-42(51(46,47)21-8-9-25-23(13-21)24(29(44)40-25)14-39-18-32(34,35)33(36,37)38)16-27(43)26(12-20-6-4-3-5-7-20)41-31(45)50-28-17-49-30-22(28)10-11-48-30/h3-9,13-14,19,22,26-28,30,40,43-44H,10-12,15-18H2,1-2H3,(H,41,45)/b39-14+/t22?,26-,27+,28-,30?/m0/s1
• InChIKey: PWVBPYQIJZKEPQ-MWLAQKRPSA-N
• XLogP: 4.60
• TPSA: 162.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.75
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 135470318) is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2OCCC21)S(=O)(=O)c1ccc2[nH]c(O)c(/C=N/CC(F)(F)C(F)(F)F)c2c1.

What is the InChIKey of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is PWVBPYQIJZKEPQ-MWLAQKRPSA-N. The full InChI is InChI=1S/C33H39F5N4O8S/c1-19(2)15-42(51(46,47)21-8-9-25-23(13-21)24(29(44)40-25)14-39-18-32(34,35)33(36,37)38)16-27(43)26(12-20-6-4-3-5-7-20)41-31(45)50-28-17-49-30-22(28)10-11-48-30/h3-9,13-14,19,22,26-28,30,40,43-44H,10-12,15-18H2,1-2H3,(H,41,45)/b39-14+/t22?,26-,27+,28-,30?/m0/s1.

What are the key properties of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 746.75 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(2,2,3,3,3-pentafluoropropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 135470318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).