Wtlnsagyll-conh2 - ≥97% , CAS No.367518-31-8

CAS: 367518-31-8 Cat. No.: W1324716 PubChem CID: 6324638

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

작업 유형

AGONIST

순수함

≥97%

이름과 식별자

정식 스마일

CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N

IUPAC Name

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

InChIKey

SUJPPMXJCZETOA-ZKEPBWIVSA-N

INCHI

1S/C54H81N13O14/c1-26(2)17-37(46(57)73)62-49(76)38(18-27(3)4)63-51(78)40(20-31-13-15-33(70)16-14-31)61-44(72)24-59-47(74)29(7)60-53(80)42(25-68)66-52(79)41(22-43(56)71)64-50(77)39(19-28(5)6)65-54(81)45(30(8)69)67-48(75)35(55)21-32-23-58-36-12-10-9-11-34(32)36/h9-16,23,26-30,35,37-42,45,58,68-70H,17-22,24-25,55H2,1-8H3,(H2,56,71)(H2,57,73)(H,59,74)(H,60,80)(H,61,72)(H,62,76)(H,63,78)(H,64,77)(H,65,81)(H,66,79)(H,67,75)/t29-,30+,35-,37-,38-,39-,40-,41-,42-,45-/m0/s1

이성체 SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)O

PubChem CID

6324638

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • 분류 Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• 분류: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Tyrosine and derivatives Phenylalanine and derivatives Asparagine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Serine and derivatives Alpha amino acid amides Alanine and derivatives 3-alkylindoles Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Substituted pyrroles N-acyl amines Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Secondary alcohols Azacyclic compounds Carbonyl compounds Organic oxides Primary alcohols Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - Asparagine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - Serine or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - 3-alkylindole - N-substituted-alpha-amino acid - Amphetamine or derivatives - Indole or derivatives - Indole - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Substituted pyrrole - Benzenoid - Fatty amide - N-acyl-amine - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Amine - Primary amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 1136.300 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 33
• Exact Mass: 1135.6 Da
• Monoisotopic Mass: 1135.6 Da
• Topological Polar Surface Area: 451.000 Ų
• Heavy Atom Count: 81
• Formal Charge: 0
• Complexity: 2160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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