((Cys31,Nva34)-Neuropeptide Y (27-36))2 , CAS No.172997-92-1

CAS: 172997-92-1 Cat. No.: C948632 PubChem CID: 16142371

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Nombres e identificadores

• Sonrisas canónicas: CCCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CSSCC(C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=C(C=C3)O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC4=CC=C(C=C4)O)N
• IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide
• InChIKey: NCCWKDKNIQUYAI-JULUKTQUSA-N
• INCHI: 1S/C116H186N36O28S2/c1-13-21-73(97(165)137-75(23-17-43-131-113(123)124)101(169)141-79(93(121)161)51-65-31-39-69(157)40-32-65)135-99(167)77(25-19-45-133-115(127)128)139-111(179)91(61(11)153)151-107(175)85(147-103(171)81(47-57(5)6)143-105(173)83(53-87(119)159)145-109(177)89(59(9)15-3)149-95(163)71(117)49-63-27-35-67(155)36-28-63)55-181-182-56-86(148-104(172)82(48-58(7)8)144-106(174)84(54-88(120)160)146-110(178)90(60(10)16-4)150-96(164)72(118)50-64-29-37-68(156)38-30-64)108(176)152-92(62(12)154)112(180)140-78(26-20-46-134-116(129)130)100(168)136-74(22-14-2)98(166)138-76(24-18-44-132-114(125)126)102(170)142-80(94(122)162)52-66-33-41-70(158)42-34-66/h27-42,57-62,71-86,89-92,153-158H,13-26,43-56,117-118H2,1-12H3,(H2,119,159)(H2,120,160)(H2,121,161)(H2,122,162)(H,135,167)(H,136,168)(H,137,165)(H,138,166)(H,139,179)(H,140,180)(H,141,169)(H,142,170)(H,143,173)(H,144,174)(H,145,177)(H,146,178)(H,147,171)(H,148,172)(H,149,163)(H,150,164)(H,151,175)(H,152,176)(H4,123,124,131)(H4,125,126,132)(H4,127,128,133)(H4,129,130,134)/t59-,60-,61+,62+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,89-,90-,91-,92-/m0/s1
• Isómeros SMILES: CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
• PubChem CID: 16142371

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Clase Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Clase: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Tyrosine and derivatives Arginine and derivatives Phenylalanine and derivatives Asparagine and derivatives Isoleucine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Cysteine and derivatives Amphetamines and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Primary carboxylic acid amides Secondary alcohols Secondary carboxylic acid amides Dialkyldisulfides Guanidines Carboximidamides Sulfenyl compounds Carbonyl compounds Monoalkylamines Imines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Arginine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - Isoleucine or derivatives - Asparagine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Cysteine or derivatives - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Phenol - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Fatty amide - N-acyl-amine - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Amino acid or derivatives - Dialkyldisulfide - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Organic disulfide - Secondary alcohol - Primary carboxylic acid amide - Carboximidamide - Carboxylic acid derivative - Sulfenyl compound - Primary amine - Organic oxide - Imine - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Alcohol - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 2597.100 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 42
• Hydrogen Bond Acceptor Count: 36
• Rotatable Bond Count: 89
• Exact Mass: 2596.37 Da
• Monoisotopic Mass: 2595.37 Da
• Topological Polar Surface Area: 1170.000 Ų
• Heavy Atom Count: 182
• Formal Charge: 0
• Complexity: 5230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 24
• 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