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Calpain inhibitor II - ≥95%, high purity , CAS No.110115-07-6
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Not available
Direct Parent
Peptides
Alternative Parents
Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylthioethers Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alpha peptide - Carboximidic acid - Carboximidic acid derivative - Thioether - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Dialkylthioether - Aldehyde - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
External Descriptors
peptide
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
INCHI
InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1
InChIKey
RJWLAIMXRBDUMH-ULQDDVLXSA-N
Smiles
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C
Isomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C
Alternate CAS
110115-07-6
MeSH Entry Terms
calpain inhibitor 2;N-acetyl-Leu-Leu-methioninal;N-acetylleucyl-leucyl-methioninal;N-ALLM;SUAM-312
Reaxy-Rn
13247796
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13247796&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
401.600 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
13
Exact Mass
401.235 Da
Monoisotopic Mass
401.235 Da
Topological Polar Surface Area
130.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
497.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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