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· · COA & SDS available for every product · Same-day shipping on in-stock items ibodutant - Moligand™ , Neurokinin 2 receptor antagonist, CAS No.522664-63-7, Neurokinin 2 receptor antagonist
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. Synonyms
MEN15596 | MEN-15596 | (R)-6-methyl-N-(1-((1-oxo-3-phenyl-1-(((1-((tetrahydro-2H-pyran-4-yl)methyl)piperidin-4-yl)methyl)amino)propan-2-yl)carbamoyl)cyclopentyl)benzo[b]thiophene-2-carboxamide | MEN 15596 | IBODUTANT [WHO-DD] | Q5984345 | BDBM50476750 | I
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
MEN15596 | MEN-15596 | (R)-6-methyl-N-(1-((1-oxo-3-phenyl-1-(((1-((tetrahydro-2H-pyran-4-yl)methyl)piperidin-4-yl)methyl)amino)propan-2-yl)carbamoyl)cyclopentyl)benzo[b]thiophene-2-carboxamide | MEN 15596 | IBODUTANT [WHO-DD] | Q5984345 | BDBM50476750 | I
Specifications & Purity
Moligand™
Mechanism of action
Neurokinin 2 receptor antagonist
Product Properties Names and Identifiers Canonical Smiles CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CC4=CC=CC=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6 IUPAC Name 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide InChIKey YQYSVMKCMIUCHY-WJOKGBTCSA-N INCHI 1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1 Isomeric SMILES CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6 Alternate CAS 522664-63-7 PubChem CID 11527495 MeSH Entry Terms ibodutant Molecular Weight 644.9
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organic acids and derivatives Class Carboxylic acids and derivatives Subclass Amino acids, peptides, and analogues Intermediate Tree Nodes Peptides Direct Parent Dipeptides Alternative Parents Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives 1-benzothiophenes Thiophene carboxamides 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides Piperidines Oxanes Fatty amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Alpha-dipeptide - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-benzothiophene - Benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Oxane - Monocyclic benzene moiety - Benzenoid - Fatty amide - Piperidine - Fatty acyl - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Oxacycle - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. External Descriptors Not available 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.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 644.900 g/mol XLogP3 6.000 Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 11 Exact Mass 644.34 Da Monoisotopic Mass 644.34 Da Topological Polar Surface Area 128.000 Ų Heavy Atom Count 46 Formal Charge 0 Complexity 1020.000 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
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