Bilb-1941 - ≥98% , CAS No.494856-61-0

CAS: 494856-61-0 Cat. No.: B954068 분자식: C₃₄H₃₄N₄O₄ 분자량: 562.700

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C(=O)NC4=CC=C(C=C4)/C=C/C(=O)O)C(=C1C5=CC=CC=N5)C6CCCC6
• IUPAC Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
• INCHI: 1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)/b17-12+
• 분자량: 562.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cinnamic acids Indolecarboxamides and derivatives 3-alkylindoles N-alkylindoles Anilides Styrenes N-arylamides Pyridines and derivatives N-methylpyrroles Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cinnamic acid - Cinnamic acid or derivatives - Indolecarboxamide derivative - Indolecarboxylic acid derivative - N-alkylindole - 3-alkylindole - Indole - Indole or derivatives - Anilide - Styrene - N-arylamide - Monocyclic benzene moiety - N-methylpyrrole - Pyridine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 562.700 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 562.258 Da
• Monoisotopic Mass: 562.258 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1