Bivalirudin Trifluoroacetate - 10mM in Water , CAS No.128270-60-0

CAS: 128270-60-0 Cat. No.: B421138 Molecular Weight: 2180.33 EC Number: 811-536-7 PubChem CID: 16129704

GRADE & PURITY 10mM in Water

Synonyms

J-005587 | CHEBI:59173 | BDBM50389967 | Bivalirudin trifluoroacetate (H-DL-Phe-DL-Pro-DL-Arg-DL-Pro-Gly-Gly-Gly-Gly-DL-Asn-Gly-DL-Asp-DL-Phe-DL-Glu-DL-Glu-xiIle-DL-Pro-DL-Glu-DL-Glu-DL-Tyr-DL-Leu-OH.TFA) | BDBM50248103 | Hirulog | L-Leucine, D-phenylalany

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Amino acid sequence: {d-Phe} -Pro-Arg-Pro-Gly-Gly-Gly-Gly-Asn-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu

Specifications

Synonyms

J-005587 | CHEBI:59173 | BDBM50389967 | Bivalirudin trifluoroacetate (H-DL-Phe-DL-Pro-DL-Arg-DL-Pro-Gly-Gly-Gly-Gly-DL-Asn-Gly-DL-Asp-DL-Phe-DL-Glu-DL-Glu-xiIle-DL-Pro-DL-Glu-DL-Glu-DL-Tyr-DL-Leu-OH.TFA) | BDBM50248103 | Hirulog | L-Leucine, D-phenylalany

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

Bivalirudin trifluoroacetate is a synthetic peptide composed of 20 amino acids. It can be used as an anticoagulant for patients with unstable angina after coronary angioplasty. Bivalirudin is a specific and reversible bivalent direct thrombin inhibitor. B

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: -7.1

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)N
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• InChIKey: OIRCOABEOLEUMC-GEJPAHFPSA-N
• INCHI: 1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)N
• Alternate CAS: 1191386-55-6
• PubChem CID: 16129704
• Molecular Weight: 2180.33

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: Hexacarboxylic acids and derivatives Peptides Tyrosine and derivatives Phenylalanine and derivatives Glutamic acid and derivatives Asparagine and derivatives Aspartic acid and derivatives Isoleucine and derivatives Leucine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Aralkylamines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Tertiary carboxylic acid amides Guanidines Primary carboxylic acid amides Amino acids Secondary carboxylic acid amides Carboxylic acids Carboximidamides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Imines Organopnictogen compounds Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Hexacarboxylic acid or derivatives - Tyrosine or derivatives - Phenylalanine or derivatives - Glutamic acid or derivatives - Asparagine or derivatives - Aspartic acid or derivatives - Leucine or derivatives - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Proline or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Fatty acyl - Fatty amide - Monocyclic benzene moiety - Benzenoid - N-acyl-amine - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Amino acid - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Primary carboxylic acid amide - Organoheterocyclic compound - Carboximidamide - Carboxylic acid derivative - Azacycle - Carboxylic acid - Primary amine - Hydrocarbon derivative - Amine - Imine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - 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: polypeptide

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: 2180.300 g/mol
• XLogP3: -7.100
• Hydrogen Bond Donor Count: 28
• Hydrogen Bond Acceptor Count: 35
• Rotatable Bond Count: 67
• Exact Mass: 2179.99 Da
• Monoisotopic Mass: 2178.99 Da
• Topological Polar Surface Area: 902.000 Ų
• Heavy Atom Count: 155
• Formal Charge: 0
• Complexity: 4950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 16
• 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