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

C38H41N11O9S — CID 91379518

IUPAC1-[(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
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](n6c(O)c[nH]c6=O)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C38H41N11O9S/c39-59(57,58)26-11-5-22(6-12-26)43-37(55)44-23-13-14-47(18-23)36-45-34(40-16-27(20-1-7-24(50)8-2-20)21-3-9-25(51)10-4-21)31-35(46-36)48(19-42-31)28-15-29(33(54)32(28)53)49-30(52)17-41-38(49)56/h1-12,17,19,23,27-29,32-33,50-54H,13-16,18H2,(H,41,56)(H2,39,57,58)(H,40,45,46)(H2,43,44,55)/t23-,28-,29+,32+,33-/m1/s1
InChIKeyUFWGMQRQFHWKNE-CPKCOWEKSA-N
MW827.88 g/mol
LogP1.63
Rot. Bonds11

About 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

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 (PubChem CID 91379518) has the molecular formula C38H41N11O9S and a molecular weight of 827.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID91379518
Molecular FormulaC38H41N11O9S
Molecular Weight827.88 g/mol
Exact Mass827.28
IUPAC Name1-[(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
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](n6c(O)c[nH]c6=O)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C38H41N11O9S/c39-59(57,58)26-11-5-22(6-12-26)43-37(55)44-23-13-14-47(18-23)36-45-34(40-16-27(20-1-7-24(50)8-2-20)21-3-9-25(51)10-4-21)31-35(46-36)48(19-42-31)28-15-29(33(54)32(28)53)49-30(52)17-41-38(49)56/h1-12,17,19,23,27-29,32-33,50-54H,13-16,18H2,(H,41,56)(H2,39,57,58)(H,40,45,46)(H2,43,44,55)/t23-,28-,29+,32+,33-/m1/s1
InChIKeyUFWGMQRQFHWKNE-CPKCOWEKSA-N
XLogP1.63
TPSA299.10 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.88
LogP ≤ 51.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](n6c(O)c[nH]c6=O)[C@@H](O)[C@H]5O)c4n3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is UFWGMQRQFHWKNE-CPKCOWEKSA-N. The full InChI is InChI=1S/C38H41N11O9S/c39-59(57,58)26-11-5-22(6-12-26)43-37(55)44-23-13-14-47(18-23)36-45-34(40-16-27(20-1-7-24(50)8-2-20)21-3-9-25(51)10-4-21)31-35(46-36)48(19-42-31)28-15-29(33(54)32(28)53)49-30(52)17-41-38(49)56/h1-12,17,19,23,27-29,32-33,50-54H,13-16,18H2,(H,41,56)(H2,39,57,58)(H,40,45,46)(H2,43,44,55)/t23-,28-,29+,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 827.88 g/mol, XLogP of 1.63, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91379518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).