Degarelix Acetate , CAS No.934016-19-0

CAS: 934016-19-0 Cat. No.: D1303919 Molecular Weight: 1692.3 EC Number: 112-301-5 PubChem CID: 16186010

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)NC(=O)C.CC(=O)O
• IUPAC Name: (4S)-N-[4-[(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-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;acetic acid
• InChIKey: AUTFSFUMNFDPLH-KYMMNHPFSA-N
• INCHI: 1S/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1
• Isomeric SMILES: C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C.CC(=O)O
• Alternate CAS: 934016-19-0
• PubChem CID: 16186010
• MeSH Entry Terms: Ac-2Nal-4Cpa-3Pal-Ser-4Aph(hydroorotyl)-4Aph(carbamoyl)-Leu-ILys-pro-Ala-NH2;acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ILys-prolyl-alaninamide;degarelix;degarel
• Molecular Weight: 1692.3

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 Phenylalanine and derivatives Leucine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Serine and derivatives Alpha amino acid amides Alanine and derivatives Amphetamines and derivatives N-phenylureas Naphthalenes Anilides Pyrrolidinecarboxamides N-acylpyrrolidines N-arylamides Pyrimidones Chlorobenzenes N-acyl ureas Aryl chlorides Diazinanes Pyridines and derivatives N-acyl amines Acetamides Dicarboximides Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Primary carboxylic acid amides Dialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organic salts Organic zwitterions Primary alcohols Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Not available
• Substituents: Polypeptide - Alpha peptide - 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 - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-phenylurea - Naphthalene - N-substituted-alpha-amino acid - Anilide - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-arylamide - Halobenzene - N-acyl urea - Chlorobenzene - Pyrimidone - Ureide - Aryl halide - Benzenoid - N-acyl-amine - 1,3-diazinane - Fatty acyl - Monocyclic benzene moiety - Pyridine - Pyrimidine - Fatty amide - Aryl chloride - Tertiary carboxylic acid amide - Pyrrolidine - Dicarboximide - Acetamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carbonic acid derivative - Amino acid or derivatives - Primary carboxylic acid amide - Urea - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid - Secondary amine - Carboxylic acid derivative - Alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

• Molecular Weight: 1692.300 g/mol
• Hydrogen Bond Donor Count: 18
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 41
• Exact Mass: 1690.77 Da
• Monoisotopic Mass: 1690.77 Da
• Topological Polar Surface Area: 550.000 Ų
• Heavy Atom Count: 121
• Formal Charge: 0
• Complexity: 3420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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