Angiotensin II antipeptide , CAS No.121379-63-3

CAS: 121379-63-3 Cat. No.: A1005400 Molecular Weight: 899.000

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N
• IUPAC Name: (4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• InChIKey: JXABETWMMHYVGQ-VVTGJMFJSA-N
• INCHI: 1S/C42H62N10O12/c1-21(2)33(49-31(54)19-45-36(57)27(43)13-14-32(55)56)39(60)47-28(16-24-9-11-26(53)12-10-24)37(58)50-34(22(3)4)40(61)48-29(17-25-18-44-20-46-25)41(62)52-15-7-8-30(52)38(59)51-35(23(5)6)42(63)64/h9-12,18,20-23,27-30,33-35,53H,7-8,13-17,19,43H2,1-6H3,(H,44,46)(H,45,57)(H,47,60)(H,48,61)(H,49,54)(H,50,58)(H,51,59)(H,55,56)(H,63,64)/t27-,28-,29-,30-,33-,34-,35-/m0/s1
• Molecular Weight: 899.000

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 Histidine and derivatives Glutamic acid and derivatives Proline and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Imidazolyl carboxylic acids and derivatives Amino fatty acids 1-hydroxy-2-unsubstituted benzenoids Hydroxy fatty acids Dicarboxylic acids and derivatives N-acyl amines Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - Proline or derivatives - Valine or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Imidazolyl carboxylic acid derivative - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Amino fatty acid - Hydroxy fatty acid - Phenol - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Imidazole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organic oxygen compound - Carbonyl group - Primary amine - Amine - Organic oxide - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - 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: 899.000 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 24
• Exact Mass: 898.455 Da
• Monoisotopic Mass: 898.455 Da
• Topological Polar Surface Area: 344.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1660.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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