Sdz 283-910 , CAS No.164514-54-9

CAS: 164514-54-9 Cat. No.: S1240646 Formula: C₄₆H₅₉N₅O₉ Molecular Weight: 826

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

CC(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)OC)O)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC

IUPAC Name

benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

InChIKey

YRESVHUBNCFVEW-FSYSLULESA-N

INCHI

1S/C46H59N5O9/c1-29(2)38(42(54)48-27-33-20-23-35(59-7)25-37(33)52)50-43(55)39(47-26-31-18-21-34(58-6)22-19-31)40(53)36(24-30-14-10-8-11-15-30)49-44(56)41(46(3,4)5)51-45(57)60-28-32-16-12-9-13-17-32/h8-23,25,29,36,38-41,47,52-53H,24,26-28H2,1-7H3,(H,48,54)(H,49,56)(H,50,55)(H,51,57)/t36-,38-,39+,40+,41+/m0/s1

Molecular Weight

826

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• 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: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylbutylamines Amphetamines and derivatives Benzyloxycarbonyls Methoxyphenols Phenylmethylamines Phenoxy compounds Anisoles Benzylamines Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines N-acyl amines Carbamate esters Organic carbonic acids and derivatives Secondary carboxylic acid amides Secondary alcohols Dialkylamines Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Phenylbutylamine - Methoxyphenol - Benzyloxycarbonyl - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Methoxybenzene - Anisole - Benzylamine - Phenylmethylamine - Phenol ether - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Fatty amide - N-acyl-amine - Carbamic acid ester - Secondary alcohol - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Amino acid or derivatives - Ether - Secondary aliphatic amine - Secondary amine - Organic oxide - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Amine - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 826.000 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 22
• Exact Mass: 825.431 Da
• Monoisotopic Mass: 825.431 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 164514-54-9, the molecular formula is C46H59N5O9, and the molecular weight is 826 g/mol. InChIKey YRESVHUBNCFVEW-FSYSLULESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.