Aliskiren Acid Impurity
PubChem CID
23625650
Structure
Molecular Formula
Synonyms
- Aliskiren Acid Impurity
- Aliskiren Carboxylic Acid
- 173400-13-0
- 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
- DDT5N8PP96
Molecular Weight
552.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-12-17
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C30H52N2O7/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(33)17-23(20(3)4)28(34)32-18-30(5,6)29(35)36/h10-11,15,19-20,22-25,33H,9,12-14,16-18,31H2,1-8H3,(H,32,34)(H,35,36)/t22-,23-,24-,25-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
LRZFGPAQWQGXCX-QORCZRPOSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C30H52N2O7
Computed by PubChem 2.2 (PubChem release 2024.11.20)
173400-13-0
- Aliskiren Acid Impurity
- Aliskiren Carboxylic Acid
- 173400-13-0
- 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
- DDT5N8PP96
- SCHEMBL7311199
- CHEMBL1195139
- BDBM18347
- 3-[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamido]-2,2-dimethylpropanoic acid
- 3-[[(2S,4S,5S,7S)-5-Amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-1-oxononyl]amino]-2,2-dimethyl-propanoic Acid
- 3-[[(2S,4S,5S,7S)-5-Amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-1-oxononyl]amino]-2,2-dimethylpropanoic acid
- Propanoic acid, 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-1-oxononyl]amino]-2,2-dimethyl
- Propanoic acid, 3-[[5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-1-oxononyl]amino]-2,2-dimethyl-, [2S-(2R*,4R*,5R*,7R*)]
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
552.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
552.37745200 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
552.37745200 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
140Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
715
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)
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 Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp2,7-dialkyl-substituted 8-phenyl-octanecarboxamide, 57https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=18347
- 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
- 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#linkingAliskiren Carboxylic Acidhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/DDT5N8PP96
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS