Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)N=C(N)N)C |
|---|---|
| IUPAC Name | 5-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]furan-2-carboxylic acid |
| InChIKey | VNZHOIDQBPFEJU-OAQYLSRUSA-N |
| INCHI | 1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1 |
| Isomeric SMILES | CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N |
| PubChem CID | 5288251 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Leucine and derivatives |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylpyrazoles N-acylpiperidines Phenoxy compounds Phenol ethers Dichlorobenzenes Furoic acids Alkyl aryl ethers Aryl chlorides N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Carboximidamides Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organochlorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Phenylpyrazole - N-acyl-piperidine - Furoic acid or derivatives - Phenoxy compound - Furoic acid - Phenol ether - 1,2-dichlorobenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - N-acyl-amine - Monocyclic benzene moiety - Piperidine - Benzenoid - Fatty amide - Fatty acyl - Pyrazole - Tertiary carboxylic acid amide - Furan - Heteroaromatic compound - Azole - Guanidine - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid - Organoheterocyclic compound - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | glycine derivative - guanidines - dichlorobenzene - D-leucine derivative - pyrazolylpiperidine - furoic acid |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 662.600 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 12 |
| Exact Mass | 661.218 Da |
| Monoisotopic Mass | 661.218 Da |
| Topological Polar Surface Area | 191.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 1060.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →
