JE-2147 , CAS No.186538-00-1

CAS: 186538-00-1 Cat. No.: J1053728 PubChem CID: 446837

Storage

Room temperature

Specifications

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CC1=CC=CC=C1CNC(=O)C2C(SCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C

IUPAC Name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

InChIKey

CUFQBQOBLVLKRF-RZDMPUFOSA-N

INCHI

1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1

이성체 SMILES

CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C

대체 CAS

186538-00-1

PubChem CID

446837

MeSH 용어

JE 2147;JE-2147

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Beta amino acids and derivatives Alpha amino acids and derivatives Amphetamines and derivatives o-Toluamides Benzamides Ortho cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Monosaccharides Tertiary carboxylic acid amides Thiazolidines Secondary alcohols Secondary carboxylic acid amides Thiohemiaminal derivatives Dialkylthioethers Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Amphetamine or derivatives - Benzamide - O-toluamide - Toluamide - Benzoic acid or derivatives - O-cresol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Tertiary carboxylic acid amide - Thiazolidine - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Hemithioaminal - Thioether - Carbonyl group - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• External Descriptors: thiazolidinecarboxamide

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.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 575.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 575.245 Da
• Monoisotopic Mass: 575.245 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 910.000
• 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