Neurotensin (1-6) , CAS No.87620-09-5

CAS: 87620-09-5 Cat. No.: N957118 PubChem CID: 137323

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CCC(=O)N2
• IUPAC Name: (2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• InChIKey: FBSIBBLIIBINON-FRSCJGFNSA-N
• INCHI: 1S/C35H52N8O12/c1-18(2)15-24(41-30(49)21-10-12-28(46)38-21)32(51)42-25(16-19-6-8-20(44)9-7-19)33(52)39-22(11-13-29(47)48)31(50)43-26(17-27(37)45)34(53)40-23(35(54)55)5-3-4-14-36/h6-9,18,21-26,44H,3-5,10-17,36H2,1-2H3,(H2,37,45)(H,38,46)(H,39,52)(H,40,53)(H,41,49)(H,42,51)(H,43,50)(H,47,48)(H,54,55)/t21-,22-,23-,24-,25-,26-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCC(=O)N2
• Alternate CAS: 87620-09-5
• PubChem CID: 137323
• MeSH Entry Terms: neurotensin (1-6)

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 Glutamic acid and derivatives Leucine and derivatives Asparagine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides Hydroxy fatty acids Heterocyclic fatty acids Branched fatty acids 1-hydroxy-2-unsubstituted benzenoids Pyrrolidine-2-ones N-acyl amines Dicarboxylic acids and derivatives Lactams Carboxylic acids Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Glutamic acid or derivatives - Leucine or derivatives - Asparagine 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 - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Hydroxy fatty acid - Heterocyclic fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Benzenoid - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Pyrrolidine - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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: 776.800 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 24
• Exact Mass: 776.37 Da
• Monoisotopic Mass: 776.37 Da
• Topological Polar Surface Area: 339.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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