tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride

C35H45ClN8O8 — CID 66629816

IUPACtert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)C1.Cl
InChIInChI=1S/C35H44N8O8.ClH/c1-35(2,3)51-34(50)38-21-12-13-42(16-21)33-40-31(36-15-24(19-4-8-22(45)9-5-19)20-6-10-23(46)11-7-20)28-32(41-33)43(18-37-28)26-14-25(29(48)30(26)49)39-27(47)17-44;/h4-11,18,21,24-26,29-30,44-46,48-49H,12-17H2,1-3H3,(H,38,50)(H,39,47)(H,36,40,41);1H/t21-,25+,26-,29-,30+;/m1./s1
InChIKeyBMFBYMJGSSGBBS-MOGHHMIYSA-N
MW741.25 g/mol
LogP2.15
Rot. Bonds10

About tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride

tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride (PubChem CID 66629816) has the molecular formula C35H45ClN8O8 and a molecular weight of 741.25 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
PubChem CID66629816
Molecular FormulaC35H45ClN8O8
Molecular Weight741.25 g/mol
Exact Mass740.30
IUPAC Nametert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)C1.Cl
InChIInChI=1S/C35H44N8O8.ClH/c1-35(2,3)51-34(50)38-21-12-13-42(16-21)33-40-31(36-15-24(19-4-8-22(45)9-5-19)20-6-10-23(46)11-7-20)28-32(41-33)43(18-37-28)26-14-25(29(48)30(26)49)39-27(47)17-44;/h4-11,18,21,24-26,29-30,44-46,48-49H,12-17H2,1-3H3,(H,38,50)(H,39,47)(H,36,40,41);1H/t21-,25+,26-,29-,30+;/m1./s1
InChIKeyBMFBYMJGSSGBBS-MOGHHMIYSA-N
XLogP2.15
TPSA227.45 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.25
LogP ≤ 52.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[1-[9-[2,3-dihydroxy-4-(2-phenylmethoxypropanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamate
CID 66633761
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630870
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
N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630816
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631205
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-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916507
N-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630542
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630687
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
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
N-[(1R,2R,3S,4S)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;methane
CID 158361282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride (CID 66629816) is tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)C1.Cl.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
The InChIKey is BMFBYMJGSSGBBS-MOGHHMIYSA-N. The full InChI is InChI=1S/C35H44N8O8.ClH/c1-35(2,3)51-34(50)38-21-12-13-42(16-21)33-40-31(36-15-24(19-4-8-22(45)9-5-19)20-6-10-23(46)11-7-20)28-32(41-33)43(18-37-28)26-14-25(29(48)30(26)49)39-27(47)17-44;/h4-11,18,21,24-26,29-30,44-46,48-49H,12-17H2,1-3H3,(H,38,50)(H,39,47)(H,36,40,41);1H/t21-,25+,26-,29-,30+;/m1./s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride?
tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride has a molecular weight of 741.25 g/mol, XLogP of 2.15, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 66629816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).