tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate

C40H47F3N8O6 — CID 66631203

IUPACtert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](OC(=O)C(F)(F)F)[C@H]4O)c3n2)C1
InChIInChI=1S/C40H47F3N8O6/c1-39(2,3)57-38(55)50-18-17-26(21-50)46-37-48-33(44-20-27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30-34(49-37)51(22-45-30)29-19-28(47-35(53)25-15-10-16-25)32(31(29)52)56-36(54)40(41,42)43/h4-9,11-14,22,25-29,31-32,52H,10,15-21H2,1-3H3,(H,47,53)(H2,44,46,48,49)/t26-,28-,29+,31-,32+/m0/s1
InChIKeyZXEPGGVEUUWLHP-DNGPENNUSA-N
MW792.86 g/mol
LogP5.56
Rot. Bonds11

About tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 66631203) has the molecular formula C40H47F3N8O6 and a molecular weight of 792.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID66631203
Molecular FormulaC40H47F3N8O6
Molecular Weight792.86 g/mol
Exact Mass792.36
IUPAC Nametert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](OC(=O)C(F)(F)F)[C@H]4O)c3n2)C1
InChIInChI=1S/C40H47F3N8O6/c1-39(2,3)57-38(55)50-18-17-26(21-50)46-37-48-33(44-20-27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30-34(49-37)51(22-45-30)29-19-28(47-35(53)25-15-10-16-25)32(31(29)52)56-36(54)40(41,42)43/h4-9,11-14,22,25-29,31-32,52H,10,15-21H2,1-3H3,(H,47,53)(H2,44,46,48,49)/t26-,28-,29+,31-,32+/m0/s1
InChIKeyZXEPGGVEUUWLHP-DNGPENNUSA-N
XLogP5.56
TPSA172.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
[(1S,2R,3S,5R)-3-(cyclobutanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 67019365
[(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
9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
CID 68960915
[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 66645911
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67274523
[(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 69137175
tert-butyl N-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
CID 66631021
[(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,2S,5R)-5-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl] 2,2,2-trifluoroacetate
CID 66736024
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide
CID 67019351
[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate (CID 66631203) is tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](OC(=O)C(F)(F)F)[C@H]4O)c3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ZXEPGGVEUUWLHP-DNGPENNUSA-N. The full InChI is InChI=1S/C40H47F3N8O6/c1-39(2,3)57-38(55)50-18-17-26(21-50)46-37-48-33(44-20-27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30-34(49-37)51(22-45-30)29-19-28(47-35(53)25-15-10-16-25)32(31(29)52)56-36(54)40(41,42)43/h4-9,11-14,22,25-29,31-32,52H,10,15-21H2,1-3H3,(H,47,53)(H2,44,46,48,49)/t26-,28-,29+,31-,32+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 792.86 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66631203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).