Sgnrha , CAS No.96497-82-4

CAS: 96497-82-4 Cat. No.: S1242672 EC Number: 807-456-7 PubChem CID: 121493629

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CCNC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• InChIKey: PYXUQVSYYFRRBD-OIAWHVPDSA-N
• INCHI: 1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)51(25-35(2)3)79-58(88)48(27-37-30-70-43-13-7-5-11-41(37)43)76-55(85)45(15-9-23-69-64(65)66)74-57(87)47(26-36-17-19-40(83)20-18-36)75-61(91)52(33-82)80-59(89)49(28-38-31-71-44-14-8-6-12-42(38)44)77-60(90)50(29-39-32-67-34-72-39)78-56(86)46-21-22-54(84)73-46/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,87)(H,75,91)(H,76,85)(H,77,90)(H,78,86)(H,79,88)(H,80,89)(H4,65,66,69)/t45-,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1
• Isomeric SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8
• Alternate CAS: 96497-82-4
• PubChem CID: 121493629
• MeSH Entry Terms: (Arg(6)-Trp(7)-Leu(8)-Pro(9)-NEt)GnRH;5-oxo-pro-his-trp-ser-tyr-gly-trp-leu-pro-glynh2;6-Arg-7-Trp-8-Leu-9-N-Et-ProNH2-LHRH;6-arginyl-7-tryptophyl-8-leucyl-9-N-ethylprolinamide-LHRH;6-arginyl-9-N-ethylprolyl-sLHRH;ATLPNEt-LHRH;GnRH, Arg(6)-Trp(7)-Leu(8)-N

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives 3-alkylindoles N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Tertiary carboxylic acid amides Pyrrolines Imidazoles Heteroaromatic compounds Cyclic carboximidic acids Lactims Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - 3-alkylindole - Amphetamine or derivatives - Alpha-amino acid or derivatives - Indole or derivatives - Indole - N-acylpyrrolidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic carboximidic acid - Tertiary carboxylic acid amide - Pyrroline - Pyrrolidine - Pyrrole - Imidazole - Azole - Lactim - Guanidine - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 1282.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 32
• Exact Mass: 1281.64 Da
• Monoisotopic Mass: 1281.64 Da
• Topological Polar Surface Area: 447.000 Ų
• Heavy Atom Count: 93
• Formal Charge: 0
• Complexity: 2610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 96497-82-4. InChIKey PYXUQVSYYFRRBD-OIAWHVPDSA-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.