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

C38H45ClN10O6S — CID 66631208

IUPACN-[(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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)Nc5ccc(S(N)(=O)=O)cc5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C38H44N10O6S.ClH/c1-2-31(49)44-29-19-30(34(51)33(29)50)48-22-41-32-35(40-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)45-37(46-36(32)48)47-18-17-26(21-47)43-38(52)42-25-13-15-27(16-14-25)55(39,53)54;/h3-16,22,26,28-30,33-34,50-51H,2,17-21H2,1H3,(H,44,49)(H2,39,53,54)(H,40,45,46)(H2,42,43,52);1H/t26?,29-,30+,33+,34-;/m0./s1
InChIKeyZVJYHFKUZKDICG-NIUIXFBRSA-N
MW805.36 g/mol
LogP3.10
Rot. Bonds12

About 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

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 (PubChem CID 66631208) has the molecular formula C38H45ClN10O6S and a molecular weight of 805.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66631208
Molecular FormulaC38H45ClN10O6S
Molecular Weight805.36 g/mol
Exact Mass804.29
IUPAC NameN-[(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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)Nc5ccc(S(N)(=O)=O)cc5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C38H44N10O6S.ClH/c1-2-31(49)44-29-19-30(34(51)33(29)50)48-22-41-32-35(40-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)45-37(46-36(32)48)47-18-17-26(21-47)43-38(52)42-25-13-15-27(16-14-25)55(39,53)54;/h3-16,22,26,28-30,33-34,50-51H,2,17-21H2,1H3,(H,44,49)(H2,39,53,54)(H,40,45,46)(H2,42,43,52);1H/t26?,29-,30+,33+,34-;/m0./s1
InChIKeyZVJYHFKUZKDICG-NIUIXFBRSA-N
XLogP3.10
TPSA229.72 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.36
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride
CID 66630103
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
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-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-5-methyl-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 91421617
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)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(thiophen-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771750
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-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-(dipropylsulfamoyl)benzamide
CID 24863727
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-[(1S,2R,3S,4R)-4-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)Nc5ccc(S(N)(=O)=O)cc5)C4)nc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of 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?
The InChIKey is ZVJYHFKUZKDICG-NIUIXFBRSA-N. The full InChI is InChI=1S/C38H44N10O6S.ClH/c1-2-31(49)44-29-19-30(34(51)33(29)50)48-22-41-32-35(40-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)45-37(46-36(32)48)47-18-17-26(21-47)43-38(52)42-25-13-15-27(16-14-25)55(39,53)54;/h3-16,22,26,28-30,33-34,50-51H,2,17-21H2,1H3,(H,44,49)(H2,39,53,54)(H,40,45,46)(H2,42,43,52);1H/t26?,29-,30+,33+,34-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 805.36 g/mol, XLogP of 3.10, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66631208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).