Calcineurin Substrate - ≥97%(HPLC) , CAS No.113873-67-9

CAS: 113873-67-9 Cat. No.: C118785 Molecular Weight: 2112.35 PubChem CID: 16198110

GRADE & PURITY ≥97%(HPLC)

Synonyms

AS-79963 | L-alpha-Aspartyl-L-leucyl-L-alpha-aspartyl-L-valyl-L-prolyl-L-isoleucyl-L-prolylglycyl-L-arginyl-L-phenylalanyl-L-alpha-aspartyl-L-arginyl-L-arginyl-L-valyl-L-seryl-L-valyl-L-alanyl-L-alanyl-L-glutamic acid | DTXSID20583284 | L-Glutamic acid, L

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Amino Acid Sequence Asp-Leu-Asp-Val-Pro-Ile-Pro-Gly-Arg-Phe-Asp-Arg-Arg-Val-Ser-Val-Ala-Ala-Glu

Specifications

Synonyms

AS-79963 | L-alpha-Aspartyl-L-leucyl-L-alpha-aspartyl-L-valyl-L-prolyl-L-isoleucyl-L-prolylglycyl-L-arginyl-L-phenylalanyl-L-alpha-aspartyl-L-arginyl-L-arginyl-L-valyl-L-seryl-L-valyl-L-alanyl-L-alanyl-L-glutamic acid | DTXSID20583284 | L-Glutamic acid, L

Specifications & Purity

≥97%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
• InChIKey: CNNRZOUCQVLOST-RBHZDPOXSA-N
• INCHI: 1S/C92H150N28O29/c1-13-47(10)71(118-84(143)62-28-21-35-120(62)87(146)70(46(8)9)117-81(140)59(40-67(129)130)113-78(137)56(36-43(2)3)110-74(133)51(93)38-65(125)126)88(147)119-34-20-27-61(119)83(142)103-41-63(122)106-52(24-17-31-100-90(94)95)75(134)111-57(37-50-22-15-14-16-23-50)79(138)112-58(39-66(127)128)80(139)108-53(25-18-32-101-91(96)97)76(135)107-54(26-19-33-102-92(98)99)77(136)115-69(45(6)7)86(145)114-60(42-121)82(141)116-68(44(4)5)85(144)105-48(11)72(131)104-49(12)73(132)109-55(89(148)149)29-30-64(123)124/h14-16,22-23,43-49,51-62,68-71,121H,13,17-21,24-42,93H2,1-12H3,(H,103,142)(H,104,131)(H,105,144)(H,106,122)(H,107,135)(H,108,139)(H,109,132)(H,110,133)(H,111,134)(H,112,138)(H,113,137)(H,114,145)(H,115,136)(H,116,141)(H,117,140)(H,118,143)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,148,149)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t47-,48-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-,70-,71-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
• WGK Germany: 3
• PubChem CID: 16198110
• Molecular Weight: 2112.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Arginine and derivatives Phenylalanine and derivatives Pentacarboxylic acids and derivatives Glutamic acid and derivatives Aspartic acid and derivatives Isoleucine and derivatives Leucine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Valine and derivatives Serine and derivatives Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Guanidines Carboximidamides Azacyclic compounds Carboxylic acids Carbonyl compounds Imines Primary alcohols Monoalkylamines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Arginine or derivatives - Phenylalanine or derivatives - Pentacarboxylic acid or derivatives - Glutamic acid or derivatives - Aspartic acid or derivatives - Leucine or derivatives - Isoleucine or derivatives - Proline or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - Serine or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Guanidine - Organoheterocyclic compound - Carboximidamide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Amine - Primary alcohol - Organic oxide - Carbonyl group - Alcohol - Organonitrogen compound - Organooxygen compound - Primary amine - Imine - Primary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• 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: 2112.300 g/mol
• XLogP3: -6.900
• Hydrogen Bond Donor Count: 32
• Hydrogen Bond Acceptor Count: 33
• Rotatable Bond Count: 69
• Exact Mass: 2111.11 Da
• Monoisotopic Mass: 2111.11 Da
• Topological Polar Surface Area: 925.000 Ų
• Heavy Atom Count: 149
• Formal Charge: 0
• Complexity: 4690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 19
• 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