3'-o-Demtheyl aliskiren
PubChem CID
71315708
Structure
Molecular Formula
Synonyms
- Aliskiren metabolite M3
- 3'-o-Demtheyl aliskiren
- 7X3DF4S7XZ
- o-Demtheyl aliskiren, (hydroxypropoxy O)-
- 949925-76-2
Molecular Weight
537.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-05-17
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-hydroxypropoxy)-4-methoxyphenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C29H51N3O6/c1-18(2)21(13-20-9-10-25(37-7)26(14-20)38-12-8-11-33)15-23(30)24(34)16-22(19(3)4)27(35)32-17-29(5,6)28(31)36/h9-10,14,18-19,21-24,33-34H,8,11-13,15-17,30H2,1-7H3,(H2,31,36)(H,32,35)/t21-,22-,23-,24-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NOJYSLNNIPUEPC-ZJZGAYNASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCO)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C29H51N3O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
949925-76-2
- Aliskiren metabolite M3
- 3'-o-Demtheyl aliskiren
- 7X3DF4S7XZ
- o-Demtheyl aliskiren, (hydroxypropoxy O)-
- 949925-76-2
- (.ALPHA.S,.GAMMA.S,.DELTA.S,.ZETA.S)-.DELTA.-AMINO-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.-HYDROXY-3-(3-HYDROXYPROPOXY)-4-METHOXY-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)BENZENEOCTANAMIDE
- (alphaS,gammaS,deltaS,zetaS)-delta-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-3-(3-hydroxypropoxy)-4-methoxy-alpha,zeta-bis(1-methylethyl)benzeneoctanamide
- BENZENEOCTANAMIDE, .DELTA.-AMINO-N-(3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)-.GAMMA.-HYDROXY-3-(3-HYDROXYPROPOXY)-4-METHOXY-.ALPHA.,.ZETA.-BIS(1-METHYLETHYL)-, (.ALPHA.S,.GAMMA.S,.DELTA.S,.ZETA.S)-MOLECULAR WEIGHT
- Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-3-(3-hydroxypropoxy)-4-methoxy-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-molecular weight
- UNII-7X3DF4S7XZ
- CHEMBL3507700
- SCHEMBL16140039
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
537.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
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
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
537.37778636 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
537.37778636 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
157 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
702
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
4
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)
Pharmaceuticals -> Metabolite of Aliskiren
S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites | DOI:10.5281/zenodo.10501043
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- ChEMBLLICENSEAccess 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
- ChemIDplus3'-o-Demtheyl aliskirenhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0949925762ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking3'-O-DEMTHEYL ALISKIRENhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/7X3DF4S7XZ
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Aliskiren metabolite M3NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS