HIV Protease Substrate IV , CAS No.128340-47-6

CAS: 128340-47-6 Cat. No.: H974826 PubChem CID: 15954055

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CCCC)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCCN)N
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
• InChIKey: MJGGTDHEIUOPEB-WBMHOGBOSA-N
• INCHI: 1S/C49H83N15O13/c1-7-9-15-33(40(52)67)58-41(68)29(6)57-44(71)36(22-23-38(65)66)60-47(74)37(26-30-18-20-31(21-19-30)64(76)77)62-45(72)34(16-10-8-2)61-48(75)39(27(3)4)63-46(73)35(17-13-25-55-49(53)54)59-42(69)28(5)56-43(70)32(51)14-11-12-24-50/h18-21,27-29,32-37,39H,7-17,22-26,50-51H2,1-6H3,(H2,52,67)(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,74)(H,61,75)(H,62,72)(H,63,73)(H,65,66)(H4,53,54,55)/t28-,29-,32-,33-,34-,35-,36-,37-,39-/m0/s1
• Isomeric SMILES: CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCCC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
• Alternate CAS: 128340-47-6
• PubChem CID: 15954055

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives Glutamic acid and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds N-acyl amines Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids Guanidines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboximidamides Carboxylic acids Monocarboxylic acids and derivatives Organic salts Organic zwitterions Organic oxides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Alanine or derivatives - Amphetamine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Fatty amide - Fatty acyl - N-acyl-amine - Benzenoid - Amino acid or derivatives - Amino acid - Carboxamide group - Organic nitro compound - Guanidine - C-nitro compound - Primary carboxylic acid amide - Secondary carboxylic acid amide - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboximidamide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic nitrogen compound - Amine - Primary aliphatic amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 1090.300 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 37
• Exact Mass: 1089.63 Da
• Monoisotopic Mass: 1089.63 Da
• Topological Polar Surface Area: 475.000 Ų
• Heavy Atom Count: 77
• Formal Charge: 0
• Complexity: 1990.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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