Gonadorelin diacetate , CAS No.9034-40-6

CAS: 9034-40-6 Cat. No.: G1365493 Molecular Weight: 1182.3 PubChem CID: 638793

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]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: XLXSAKCOAKORKW-AQJXLSMYSA-N
• INCHI: 1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
• PubChem CID: 638793
• Molecular Weight: 1182.3

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 Histidine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Tryptamines and derivatives Serine and derivatives Alpha amino acid amides Amphetamines and derivatives 3-alkylindoles N-acylpyrrolidines Pyrrolidinecarboxamides 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles N-acyl amines Pyrrolidine-2-ones Tertiary carboxylic acid amides Heteroaromatic compounds Imidazoles Secondary carboxylic acid amides Guanidines Primary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Triptan - Alpha-amino acid amide - Serine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole - Indole or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Pyrrolidone - 2-pyrrolidone - Substituted pyrrole - Imidazole - Heteroaromatic compound - Pyrrolidine - Azole - Tertiary carboxylic acid amide - Pyrrole - Guanidine - Secondary carboxylic acid amide - Carboxamide group - Primary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Primary alcohol - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Alcohol - Organooxygen 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: oligopeptide - peptide hormone

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: 1182.300 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 31
• Exact Mass: 1181.57 Da
• Monoisotopic Mass: 1181.57 Da
• Topological Polar Surface Area: 475.000 Ų
• Heavy Atom Count: 85
• Formal Charge: 0
• Complexity: 2390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1