4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C31H39NO6S — CID 10196519

IUPAC4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESO=S(c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1)C1CCCC1
InChIInChI=1S/C31H39NO6S/c33-21-26-19-25(10-13-30(26)34)31(35)20-32-15-14-23-8-11-27(12-9-23)38-17-16-37-22-24-4-3-7-29(18-24)39(36)28-5-1-2-6-28/h3-4,7-13,18-19,28,31-35H,1-2,5-6,14-17,20-22H2/t31-,39?/m0/s1
InChIKeyZUCFKMUNDVQYLS-DILFZRPZSA-N
MW553.72 g/mol
LogP4.40
Rot. Bonds15

About 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 10196519) has the molecular formula C31H39NO6S and a molecular weight of 553.72 g/mol. Its IUPAC name is 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID10196519
Molecular FormulaC31H39NO6S
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC Name4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESO=S(c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1)C1CCCC1
InChIInChI=1S/C31H39NO6S/c33-21-26-19-25(10-13-30(26)34)31(35)20-32-15-14-23-8-11-27(12-9-23)38-17-16-37-22-24-4-3-7-29(18-24)39(36)28-5-1-2-6-28/h3-4,7-13,18-19,28,31-35H,1-2,5-6,14-17,20-22H2/t31-,39?/m0/s1
InChIKeyZUCFKMUNDVQYLS-DILFZRPZSA-N
XLogP4.40
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
CID 69385310
[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
CID 154483819
3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide
CID 10128580
3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide
CID 10128912
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzonitrile
CID 69386305
N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
CID 10311747
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide
CID 69387144
acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate
CID 159829319
[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
CID 69384236
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[[3-(pentylcarbamoyl)phenyl]methoxy]ethoxy]phenyl]ethylamino]ethyl]phenyl]methyl acetate
CID 69386557
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 10196519) is 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is O=S(c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1)C1CCCC1.
What is the InChIKey of 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is ZUCFKMUNDVQYLS-DILFZRPZSA-N. The full InChI is InChI=1S/C31H39NO6S/c33-21-26-19-25(10-13-30(26)34)31(35)20-32-15-14-23-8-11-27(12-9-23)38-17-16-37-22-24-4-3-7-29(18-24)39(36)28-5-1-2-6-28/h3-4,7-13,18-19,28,31-35H,1-2,5-6,14-17,20-22H2/t31-,39?/m0/s1.
What are the key properties of 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 553.72 g/mol, XLogP of 4.40, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 10196519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).