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

C39H43N11O7S — CID 91421617

IUPAC1-[(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
SMILESCc1[nH]c(=O)n([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S(N)(=O)=O)cc6)C5)nc43)[C@H](O)[C@@H]2O)c1O
InChIInChI=1S/C39H43N11O7S/c1-22-36(53)50(39(55)43-22)30-18-29(32(51)33(30)52)49-21-42-31-34(41-19-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)46-37(47-35(31)49)48-17-16-26(20-48)45-38(54)44-25-12-14-27(15-13-25)58(40,56)57/h2-15,21,26,28-30,32-33,51-53H,16-20H2,1H3,(H,43,55)(H2,40,56,57)(H,41,46,47)(H2,44,45,54)/t26-,29-,30+,32+,33-/m1/s1
InChIKeyHKXCDZLMUNPQQU-BATIRTOISA-N
MW809.91 g/mol
LogP2.53
Rot. Bonds11

About 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

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 (PubChem CID 91421617) has the molecular formula C39H43N11O7S and a molecular weight of 809.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID91421617
Molecular FormulaC39H43N11O7S
Molecular Weight809.91 g/mol
Exact Mass809.31
IUPAC Name1-[(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
SMILESCc1[nH]c(=O)n([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S(N)(=O)=O)cc6)C5)nc43)[C@H](O)[C@@H]2O)c1O
InChIInChI=1S/C39H43N11O7S/c1-22-36(53)50(39(55)43-22)30-18-29(32(51)33(30)52)49-21-42-31-34(41-19-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)46-37(47-35(31)49)48-17-16-26(20-48)45-38(54)44-25-12-14-27(15-13-25)58(40,56)57/h2-15,21,26,28-30,32-33,51-53H,16-20H2,1H3,(H,43,55)(H2,40,56,57)(H,41,46,47)(H2,44,45,54)/t26-,29-,30+,32+,33-/m1/s1
InChIKeyHKXCDZLMUNPQQU-BATIRTOISA-N
XLogP2.53
TPSA258.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.91
LogP ≤ 52.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 91379518
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
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-[(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
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-[(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-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea;hydrochloride
CID 66736082
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
1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
CID 23655015
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(=O)n([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6ccc(S(N)(=O)=O)cc6)C5)nc43)[C@H](O)[C@@H]2O)c1O.
What is the InChIKey of 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?
The InChIKey is HKXCDZLMUNPQQU-BATIRTOISA-N. The full InChI is InChI=1S/C39H43N11O7S/c1-22-36(53)50(39(55)43-22)30-18-29(32(51)33(30)52)49-21-42-31-34(41-19-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)46-37(47-35(31)49)48-17-16-26(20-48)45-38(54)44-25-12-14-27(15-13-25)58(40,56)57/h2-15,21,26,28-30,32-33,51-53H,16-20H2,1H3,(H,43,55)(H2,40,56,57)(H,41,46,47)(H2,44,45,54)/t26-,29-,30+,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 809.91 g/mol, XLogP of 2.53, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91421617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).