Ganirelix Acetate - Moligand™,≥98% , CAS No.129311-55-3

CAS: 129311-55-3 Cat. No.: G381473 Molecular Weight: 1690.42 EC Number: 802-972-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

Orgalutran | Ganirelix (acetate) | GANIRELIX ACETATE [MART.] | Sanyo Brilliant Carmine 3B | Ganirelix acetate injection (TN) | GANIRELIX ACETATE [VANDF] | Org-37462 | RS-26306-298 | AKOS025394292 | N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Ganirelix is a Decapeptide LH-RH antagonist.
Ganirelixis a decapeptide GnRHR (LH-RH) antagonist

Specifications

Synonyms

Orgalutran | Ganirelix (acetate) | GANIRELIX ACETATE [MART.] | Sanyo Brilliant Carmine 3B | Ganirelix acetate injection (TN) | GANIRELIX ACETATE [VANDF] | Org-37462 | RS-26306-298 | AKOS025394292 | N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
• InChIKey: OVBICQMTCPFEBS-SATRDZAXSA-N
• INCHI: 1S/C80H113ClN18O13.2C2H4O2/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54;2*1-2(3)4/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89);2*1H3,(H,3,4)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+;;/m1../s1
• Isomeric SMILES: CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O
• WGK Germany: 3
• Alternate CAS: 124904-93-4
• Molecular Weight: 1690.42

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 Tyrosine and derivatives Phenylalanine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Serine and derivatives Alpha amino acid amides Alanine and derivatives Naphthalenes Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Aryl chlorides N-acyl amines Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Primary carboxylic acid amides Guanidines Carboxylic acids Carboximidamides Azacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Organic oxides Organochlorides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - Serine or derivatives - Alanine or derivatives - N-substituted-alpha-amino acid - Naphthalene - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Pyridine - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Guanidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboximidamide - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Primary alcohol - Alcohol - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic 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

• Solubility: Soluble in Water
• Sensitivity: light sensitive
• Molecular Weight: 1690.400 g/mol
• Hydrogen Bond Donor Count: 18
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 48
• Exact Mass: 1688.88 Da
• Monoisotopic Mass: 1688.88 Da
• Topological Polar Surface Area: 526.000 Ų
• Heavy Atom Count: 120
• Formal Charge: 0
• Complexity: 3060.000
• 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: 3

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