Leucokinin I - ≥98%(HPLC) , CAS No.104600-89-7

CAS: 104600-89-7 Cat. No.: L118998 Molecular Weight: 891.93 PubChem CID: 5491285

GRADE & PURITY ≥98%(HPLC)

Synonyms

(S)-4-((S)-2-(((5S,8S,11S,14S,17S)-5-((1H-indol-3-yl)methyl)-1-amino-11-(2-amino-2-oxoethyl)-14-benzyl-8-(hydroxymethyl)-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-yl)carbamoyl)pyrrolidin-1-yl)-3-amino-4-oxobutanoic acid | Asp-pro-ala-phe-asn

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-4-((S)-2-(((5S, 8S, 11S, 14S, 17S)-5-((1H-indol-3-yl)methyl)-1-amino-11-(2-amino-2-oxoethyl)-14-benzyl-8-(hydroxymethyl)-1, 4, 7, 10, 13, 16-hexaoxo-3, 6, 9, 12, 15-pentaazaoctadecan-17-yl)carbamoyl)pyrrolidin-1-yl)-3-amino-4-oxobutanoic acid | Asp-pro-ala-phe-asn

Specifications & Purity

≥98%(HPLC)

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N)NC(=O)C4CCCN4C(=O)C(CC(=O)O)N
• IUPAC Name: (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• InChIKey: ADMFWPBDASJZNU-SKHNUPMMSA-N
• INCHI: 1S/C41H53N11O12/c1-21(47-40(63)31-12-7-13-52(31)41(64)25(42)16-34(56)57)35(58)48-27(14-22-8-3-2-4-9-22)37(60)50-29(17-32(43)54)38(61)51-30(20-53)39(62)49-28(36(59)46-19-33(44)55)15-23-18-45-26-11-6-5-10-24(23)26/h2-6,8-11,18,21,25,27-31,45,53H,7,12-17,19-20,42H2,1H3,(H2,43,54)(H2,44,55)(H,46,59)(H,47,63)(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,56,57)/t21-,25-,27-,28-,29-,30-,31-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)N
• PubChem CID: 5491285
• Molecular Weight: 891.93

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 Asparagine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Serine and derivatives Alpha amino acid amides Tryptamines and derivatives Alanine and derivatives 3-alkylindoles Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Substituted pyrroles N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Primary alcohols Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Asparagine or derivatives - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - Triptan - Serine or derivatives - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Amphetamine or derivatives - Indole or derivatives - Indole - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty acyl - N-acyl-amine - Benzenoid - Fatty amide - Monocyclic benzene moiety - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrrolidine - Primary carboxylic acid amide - Amino acid or derivatives - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organic oxide - Organooxygen compound - Amine - Organic oxygen compound - Primary aliphatic amine - Primary alcohol - Primary amine - Aromatic heteropolycyclic 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: peptide

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: 891.900 g/mol
• XLogP3: -6.000
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 23
• Exact Mass: 891.388 Da
• Monoisotopic Mass: 891.388 Da
• Topological Polar Surface Area: 380.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1730.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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