PF-03550096 , CAS No.910376-39-5

CAS: 910376-39-5 Cat. No.: P998567 PubChem CID: 24857887

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

이름과 식별자

정식 스마일

CC(C)(C)C(C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O

IUPAC Name

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide

InChIKey

GGNIFXBIJCNXCT-CQSZACIVSA-N

INCHI

1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1

이성체 SMILES

CC(C)(C)[C@@H](C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O

대체 CAS

910376-39-5

PubChem CID

24857887

MeSH 용어

N-((1S)-1-(aminocarbonyl)-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide;PF-03550096

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-carbamoyl-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-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Valine and derivatives Benzimidazoles Carbonylimidazoles Benzenoids Fatty amides N-substituted imidazoles Heteroaromatic compounds Tertiary alcohols Ureas Primary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Valine or derivatives - Benzimidazole - Imidazole-1-carbonyl group - Fatty amide - N-substituted imidazole - Benzenoid - Fatty acyl - Azole - Imidazole - Tertiary alcohol - Heteroaromatic compound - Primary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Urea - Organoheterocyclic compound - Azacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl 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: 376.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 376.211 Da
• Monoisotopic Mass: 376.211 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 599.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 910376-39-5. InChIKey GGNIFXBIJCNXCT-CQSZACIVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.