Cystorelin - ≥95% , CAS No.34973-08-5

CAS: 34973-08-5 Cat. No.: C1360821 Fórmula: C55H75N17O13•x(C2H4O2) Peso molecular: 1182.296005 Número CE: 683-628-3 PubChem CID: 11980076

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: 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.CC(=O)O
• IUPAC Name: acetic acid;(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: NGCGMRBZPXEPOZ-HBBGHHHDSA-N
• INCHI: 1S/C55H75N17O13.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1
• SMILES isoméricas: 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.CC(=O)O
• PubChem CID: 11980076
• Peso molecular: 1182.296005

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Classe Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Classe: 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 3-alkylindoles Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Substituted pyrroles Pyrrolidine-2-ones Heteroaromatic compounds Imidazoles Tertiary carboxylic acid amides Secondary carboxylic acid amides Primary carboxylic acid amides Guanidines Lactams Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Not available
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Leucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole - Indole or derivatives - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Fatty acyl - Fatty amide - Monocyclic benzene moiety - Substituted pyrrole - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Azole - Heteroaromatic compound - Imidazole - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Guanidine - Lactam - Carboximidamide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carbonyl group - Organonitrogen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 1242.300 g/mol
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 31
• Exact Mass: 1241.59 Da
• Monoisotopic Mass: 1241.59 Da
• Topological Polar Surface Area: 512.000 Ų
• Heavy Atom Count: 89
• Formal Charge: 0
• Complexity: 2420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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: 2

XLogP3