N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride

C37H43ClN10O7S — CID 66630103

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C37H42N10O7S.ClH/c38-55(53,54)26-13-7-12-24(16-26)41-37(52)42-25-14-15-46(19-25)36-44-34(39-18-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)31-35(45-36)47(21-40-31)29-17-28(32(50)33(29)51)43-30(49)20-48;/h1-13,16,21,25,27-29,32-33,48,50-51H,14-15,17-20H2,(H,43,49)(H2,38,53,54)(H,39,44,45)(H2,41,42,52);1H/t25?,28-,29+,32+,33-;/m0./s1
InChIKeyPITAYKUGASUFNR-SKCURBIRSA-N
MW807.33 g/mol
LogP1.68
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride (PubChem CID 66630103) has the molecular formula C37H43ClN10O7S and a molecular weight of 807.33 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride
PubChem CID66630103
Molecular FormulaC37H43ClN10O7S
Molecular Weight807.33 g/mol
Exact Mass806.27
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C37H42N10O7S.ClH/c38-55(53,54)26-13-7-12-24(16-26)41-37(52)42-25-14-15-46(19-25)36-44-34(39-18-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)31-35(45-36)47(21-40-31)29-17-28(32(50)33(29)51)43-30(49)20-48;/h1-13,16,21,25,27-29,32-33,48,50-51H,14-15,17-20H2,(H,43,49)(H2,38,53,54)(H,39,44,45)(H2,41,42,52);1H/t25?,28-,29+,32+,33-;/m0./s1
InChIKeyPITAYKUGASUFNR-SKCURBIRSA-N
XLogP1.68
TPSA249.95 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.33
LogP ≤ 51.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
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
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67541710
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
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67541771
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 59497034
N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(3-sulfamoylphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-hydroxypropanamide
CID 66630900
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-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67542601
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 24946208

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride (CID 66630103) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride is Cl.NS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5C[C@H](NC(=O)CO)[C@@H](O)[C@H]5O)c4n3)C2)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride?
The InChIKey is PITAYKUGASUFNR-SKCURBIRSA-N. The full InChI is InChI=1S/C37H42N10O7S.ClH/c38-55(53,54)26-13-7-12-24(16-26)41-37(52)42-25-14-15-46(19-25)36-44-34(39-18-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23)31-35(45-36)47(21-40-31)29-17-28(32(50)33(29)51)43-30(49)20-48;/h1-13,16,21,25,27-29,32-33,48,50-51H,14-15,17-20H2,(H,43,49)(H2,38,53,54)(H,39,44,45)(H2,41,42,52);1H/t25?,28-,29+,32+,33-;/m0./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride has a molecular weight of 807.33 g/mol, XLogP of 1.68, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride is sourced from PubChem (CID 66630103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).