[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C40H41F3N10O5S — CID 66630789

About [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66630789) has the molecular formula C40H41F3N10O5S and a molecular weight of 830.89 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 66630789
• Molecular Formula: C40H41F3N10O5S
• Molecular Weight: 830.89 g/mol
• Exact Mass: 830.29
• IUPAC Name: [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)C5=CC=CN6SNC=C56)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
• InChI: InChI=1S/C40H41F3N10O5S/c1-2-31(54)48-28-18-29(33(55)34(28)58-38(57)40(41,42)43)52-22-45-32-35(44-19-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24)49-39(50-36(32)52)51-17-15-25(21-51)47-37(56)26-14-9-16-53-30(26)20-46-59-53/h3-14,16,20,22,25,27-29,33-34,46,55H,2,15,17-19,21H2,1H3,(H,47,56)(H,48,54)(H,44,49,50)/t25-,28+,29-,33+,34-/m1/s1
• InChIKey: RSAHCTGXXJEHSQ-DWIYXIKUSA-N
• XLogP: 4.20
• TPSA: 178.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.89
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66630789) is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)C5=CC=CN6SNC=C56)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.

What is the InChIKey of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is RSAHCTGXXJEHSQ-DWIYXIKUSA-N. The full InChI is InChI=1S/C40H41F3N10O5S/c1-2-31(54)48-28-18-29(33(55)34(28)58-38(57)40(41,42)43)52-22-45-32-35(44-19-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24)49-39(50-36(32)52)51-17-15-25(21-51)47-37(56)26-14-9-16-53-30(26)20-46-59-53/h3-14,16,20,22,25,27-29,33-34,46,55H,2,15,17-19,21H2,1H3,(H,47,56)(H,48,54)(H,44,49,50)/t25-,28+,29-,33+,34-/m1/s1.

What are the key properties of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 830.89 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).