[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C38H45F3N10O5 — CID 66630497

IUPAC[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N5CC[C@@H](N)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C38H45F3N10O5/c1-2-29(52)46-27-17-28(31(53)32(27)56-35(54)38(39,40)41)51-21-44-30-33(43-18-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)47-36(48-34(30)51)49-16-14-25(20-49)45-37(55)50-15-13-24(42)19-50/h3-12,21,24-28,31-32,53H,2,13-20,42H2,1H3,(H,45,55)(H,46,52)(H,43,47,48)/t24-,25-,27+,28-,31+,32-/m1/s1
InChIKeyWURZVIDYIZBDOW-JYRVOCPGSA-N
MW778.84 g/mol
LogP3.07
Rot. Bonds11

About [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66630497) has the molecular formula C38H45F3N10O5 and a molecular weight of 778.84 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID66630497
Molecular FormulaC38H45F3N10O5
Molecular Weight778.84 g/mol
Exact Mass778.35
IUPAC Name[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N5CC[C@@H](N)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C38H45F3N10O5/c1-2-29(52)46-27-17-28(31(53)32(27)56-35(54)38(39,40)41)51-21-44-30-33(43-18-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)47-36(48-34(30)51)49-16-14-25(20-49)45-37(55)50-15-13-24(42)19-50/h3-12,21,24-28,31-32,53H,2,13-20,42H2,1H3,(H,45,55)(H,46,52)(H,43,47,48)/t24-,25-,27+,28-,31+,32-/m1/s1
InChIKeyWURZVIDYIZBDOW-JYRVOCPGSA-N
XLogP3.07
TPSA192.86 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.84
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630858
[(1S,2R,3S,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 68917049
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
N-[(3R)-1-[9-[(2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 24771024
[(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
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(2H-[1,2,5]thiadiazolo[2,3-a]pyridine-5-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630869
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916532
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66631362
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(1S,2R,3S,4R)-4-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394
methyl 4-[3-[[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidine-1-carbonyl]benzoate
CID 66630836

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 66630497) is [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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)N5CC[C@@H](N)C5)C4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is WURZVIDYIZBDOW-JYRVOCPGSA-N. The full InChI is InChI=1S/C38H45F3N10O5/c1-2-29(52)46-27-17-28(31(53)32(27)56-35(54)38(39,40)41)51-21-44-30-33(43-18-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23)47-36(48-34(30)51)49-16-14-25(20-49)45-37(55)50-15-13-24(42)19-50/h3-12,21,24-28,31-32,53H,2,13-20,42H2,1H3,(H,45,55)(H,46,52)(H,43,47,48)/t24-,25-,27+,28-,31+,32-/m1/s1.
What are the key properties of [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 778.84 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).