Gallinamide A , CAS No.1208232-55-6

CAS: 1208232-55-6 Cat. No.: G992884 PubChem CID: 25209862

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C=CC(=O)N1C(C(=CC1=O)OC)C)N(C)C

IUPAC Name

[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S,3S)-2-(dimethylamino)-3-methylpentanoate

InChIKey

ASRBKZHDORPEHO-KYJIWOQOSA-N

INCHI

1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1[C@H](C(=CC1=O)OC)C)N(C)C

Alternate CAS

1208232-55-6

PubChem CID

25209862

MeSH Entry Terms

gallinamide A;symplostatin 4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsipeptides
• Alternative Parents: Leucine and derivatives Isoleucine and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Alpha amino acid amides Fatty acid esters N-substituted carboxylic acid imides N-acyl amines Vinylogous esters Pyrrolines Dicarboximides Trialkylamines Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Depsipeptide - Isoleucine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid ester - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Fatty acid ester - Fatty amide - Fatty acyl - N-acyl-amine - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Vinylogous ester - Pyrroline - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.
• 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: 592.800 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 17
• Exact Mass: 592.384 Da
• Monoisotopic Mass: 592.384 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1208232-55-6. InChIKey ASRBKZHDORPEHO-KYJIWOQOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.