Siyry , CAS No.178561-37-0

CAS: 178561-37-0 Cat. No.: S947012 Peso molecular: 1034.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• InChIKey: NCXOVKZJFXNTSR-KRKATAPPSA-N
• INCHI: 1S/C50H71N11O13/c1-5-28(4)42(61-43(67)35(51)26-62)48(72)60-39(24-31-12-18-34(65)19-13-31)46(70)57-36(7-6-20-54-50(52)53)45(69)59-38(23-30-10-16-33(64)17-11-30)47(71)58-37(22-29-8-14-32(63)15-9-29)44(68)55-25-41(66)56-40(49(73)74)21-27(2)3/h8-19,27-28,35-40,42,62-65H,5-7,20-26,51H2,1-4H3,(H,55,68)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,72)(H,61,67)(H,73,74)(H4,52,53,54)/t28-,35-,36-,37-,38-,39-,40-,42-/m0/s1
• Peso molecular: 1034.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 Isoleucine and derivatives Leucine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Serine and derivatives Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Amino acids Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Carboximidamides Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Isoleucine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Serine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Fatty amide - N-acyl-amine - Carboxamide group - Secondary carboxylic acid amide - Guanidine - Amino acid - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Carboximidamide - Monocarboxylic acid or derivatives - Primary amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 1034.200 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 30
• Exact Mass: 1033.52 Da
• Monoisotopic Mass: 1033.52 Da
• Topological Polar Surface Area: 412.000 Ų
• Heavy Atom Count: 74
• Formal Charge: 0
• Complexity: 1850.000
• 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