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1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-3-methyl-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-octyl-urea

PubChem CID
44331530
Structure
1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-3-methyl-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-octyl-urea_small.png
Molecular Formula
Synonyms
  • CHEMBL101520
  • BDBM50119174
  • 1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-3-methyl-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-octyl-urea
Molecular Weight
604.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[4-(4-{[(S)-2-Hydroxy-3-(4-hydroxy-3-methyl-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-octyl-urea.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxy-3-methylphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/t27-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YIMXSYRPWFJSFY-MHZLTWQESA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)CNC[C@@H](COC3=CC(=C(C=C3)O)C)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C31H48N4O6S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
604.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
604.32945644 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
604.32945644 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
149Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
856
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS