Neurotensin (1-8) , CAS No.80887-44-1

CAS: 80887-44-1 Cat. No.: N964845 PubChem CID: 196178

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)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C3CCC(=O)N3
• IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• InChIKey: ZJPYPJIAUOEHJV-LGYYRGKSSA-N
• INCHI: 1S/C46H71N13O14/c1-24(2)21-31(56-38(65)27-14-16-36(62)52-27)40(67)57-32(22-25-10-12-26(60)13-11-25)41(68)53-28(15-17-37(63)64)39(66)58-33(23-35(48)61)42(69)54-29(7-3-4-18-47)44(71)59-20-6-9-34(59)43(70)55-30(45(72)73)8-5-19-51-46(49)50/h10-13,24,27-34,60H,3-9,14-23,47H2,1-2H3,(H2,48,61)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,56,65)(H,57,67)(H,58,66)(H,63,64)(H,72,73)(H4,49,50,51)/t27-,28-,29-,30-,31-,32-,33-,34-/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)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]3CCC(=O)N3
• Alternate CAS: 80887-44-1
• PubChem CID: 196178
• MeSH Entry Terms: neurotensin (1-8);pGlu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg

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: Tyrosine and derivatives Phenylalanine and derivatives Glutamic acid and derivatives Asparagine and derivatives Leucine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Dicarboxylic acids and derivatives Pyrrolidine-2-ones Tertiary carboxylic acid amides Primary carboxylic acid amides Lactams Secondary carboxylic acid amides Guanidines Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Glutamic acid or derivatives - Asparagine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Pyrrolidone - N-acyl-amine - Benzenoid - Fatty acyl - Fatty amide - 2-pyrrolidone - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Amino acid - Carboxamide group - Guanidine - Lactam - Secondary carboxylic acid amide - Primary carboxylic acid amide - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Azacycle - Primary amine - Hydrocarbon derivative - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic 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: 1030.099 g/mol
• XLogP3: -5.400
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 31
• Exact Mass: 1029.52 Da
• Monoisotopic Mass: 1029.52 Da
• Topological Polar Surface Area: 452.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 1990.000
• 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