Abt-510 - ≥98% , CAS No.251579-55-2

CAS: 251579-55-2 Cat. No.: A1039058 Molecular Weight: 994.200

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• InChIKey: RIWLPSIAFBLILR-WVNGMBSFSA-N
• INCHI: 1S/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1
• Molecular Weight: 994.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Peptoid-peptide hybrids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Peptoid-peptide hybrids
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptoid-peptide hybrids
• Alternative Parents: Isoleucine and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides N-acylpyrrolidines Pyrrolidinecarboxamides N-acyl amines Acetamides Tertiary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Guanidines Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Peptoid/peptide hybrid - Isoleucine or derivatives - Valine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty amide - N-acyl-amine - Fatty acyl - Acetamide - Pyrrolidine - Tertiary carboxylic acid amide - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Guanidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as peptoid-peptide hybrids. These are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.
• 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: 994.200 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 30
• Exact Mass: 993.634 Da
• Monoisotopic Mass: 993.634 Da
• Topological Polar Surface Area: 358.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 1830.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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