tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate

C35H44N8O6 — CID 66629739

IUPACtert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(C(=O)OC(C)(C)C)[C@@H]4N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N8O6/c1-5-37-31(46)27-25(44)26(45)32(48-27)43-19-39-24-29(38-18-23(20-12-8-6-9-13-20)21-14-10-7-11-15-21)40-34(41-30(24)43)42-17-16-22(28(42)36)33(47)49-35(2,3)4/h6-15,19,22-23,25-28,32,44-45H,5,16-18,36H2,1-4H3,(H,37,46)(H,38,40,41)/t22?,25-,26+,27-,28+,32+/m0/s1
InChIKeySZAFYMHMYVPUPY-SIDUDFAQSA-N
MW672.79 g/mol
LogP2.28
Rot. Bonds10

About tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate

tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 66629739) has the molecular formula C35H44N8O6 and a molecular weight of 672.79 g/mol. Its IUPAC name is tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate
PubChem CID66629739
Molecular FormulaC35H44N8O6
Molecular Weight672.79 g/mol
Exact Mass672.34
IUPAC Nametert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(C(=O)OC(C)(C)C)[C@@H]4N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H44N8O6/c1-5-37-31(46)27-25(44)26(45)32(48-27)43-19-39-24-29(38-18-23(20-12-8-6-9-13-20)21-14-10-7-11-15-21)40-34(41-30(24)43)42-17-16-22(28(42)36)33(47)49-35(2,3)4/h6-15,19,22-23,25-28,32,44-45H,5,16-18,36H2,1-4H3,(H,37,46)(H,38,40,41)/t22?,25-,26+,27-,28+,32+/m0/s1
InChIKeySZAFYMHMYVPUPY-SIDUDFAQSA-N
XLogP2.28
TPSA189.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 66645846
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 25027673
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 68964061
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 10211725
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate (CID 66629739) is tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(C(=O)OC(C)(C)C)[C@@H]4N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is SZAFYMHMYVPUPY-SIDUDFAQSA-N. The full InChI is InChI=1S/C35H44N8O6/c1-5-37-31(46)27-25(44)26(45)32(48-27)43-19-39-24-29(38-18-23(20-12-8-6-9-13-20)21-14-10-7-11-15-21)40-34(41-30(24)43)42-17-16-22(28(42)36)33(47)49-35(2,3)4/h6-15,19,22-23,25-28,32,44-45H,5,16-18,36H2,1-4H3,(H,37,46)(H,38,40,41)/t22?,25-,26+,27-,28+,32+/m0/s1.
What are the key properties of tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate?
tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 672.79 g/mol, XLogP of 2.28, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 66629739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).