alpha-Neoendorphin , CAS No.69671-17-6

CAS: 69671-17-6 Cat. No.: A951740 PubChem CID: 5311003

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• InChIKey: KZTDMJBCZSGHOG-XJIZABAQSA-N
• INCHI: 1S/C60H89N15O13/c1-36(2)30-46(73-56(84)47(32-37-12-4-3-5-13-37)69-51(79)35-67-50(78)34-68-52(80)42(63)31-38-18-22-40(76)23-19-38)55(83)71-44(16-10-28-66-60(64)65)53(81)70-43(14-6-8-26-61)54(82)74-48(33-39-20-24-41(77)25-21-39)58(86)75-29-11-17-49(75)57(85)72-45(59(87)88)15-7-9-27-62/h3-5,12-13,18-25,36,42-49,76-77H,6-11,14-17,26-35,61-63H2,1-2H3,(H,67,78)(H,68,80)(H,69,79)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,82)(H,87,88)(H4,64,65,66)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N
• Alternate CAS: 69671-17-6
• PubChem CID: 5311003
• MeSH Entry Terms: alpha-neo-endorphin;alpha-neoendorphin;prodynorphin-derived peptide YGGFLRKYPK

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Tyrosine and derivatives Phenylalanine and derivatives Leucine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides Medium-chain fatty acids N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids Amino fatty acids Aralkylamines Branched fatty acids Heterocyclic fatty acids Hydroxy fatty acids N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Guanidines Amino acids Carboxylic acids Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Medium-chain fatty acid - N-acylpyrrolidine - Phenol - Amino fatty acid - 1-hydroxy-2-unsubstituted benzenoid - Branched fatty acid - Heterocyclic fatty acid - Aralkylamine - Hydroxy fatty acid - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Fatty acid - N-acyl-amine - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Amino acid or derivatives - Guanidine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Amine - Primary aliphatic amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• 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: 1228.400 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 38
• Exact Mass: 1227.68 Da
• Monoisotopic Mass: 1227.68 Da
• Topological Polar Surface Area: 473.000 Ų
• Heavy Atom Count: 88
• Formal Charge: 0
• Complexity: 2270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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