bofutrelvir - Moligand™ , CAS No.2103278-86-8

CAS: 2103278-86-8 Cat. No.: B608181 PubChem CID: 145343771

GRADE & PURITY Moligand™

Synonyms

DC402234 | DC-402234 | BDBM420296 | UNII-T5UX5SKK2S | N-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide | T5UX5SKK2S | MPI-10 | bofutrelvir [INN] | Mpro inhibitor 11A | 1H-Indole-2

Storage

Room temperature

Specifications

Synonyme

DC402234 | DC-402234 | BDBM420296 | UNII-T5UX5SKK2S | N-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide | T5UX5SKK2S | MPI-10 | bofutrelvir [INN] | Mpro inhibitor 11A | 1H-Indole-2

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Namen und Kennungen

• Kanonisches Lächeln: C1CCC(CC1)CC(C(=O)NC(CC2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
• InChIKey: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
• INCHI: 1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
• Isomere SMILES: C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3
• Alternative CAS-Nummer: 2103278-86-8
• PubChem CID: 145343771
• MeSH-Eintrag: DC-402234;DC402234;FB 2001;FB-2001;FB2001

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Pyrrolines Heteroaromatic compounds Cyclic carboximidic acids Lactims Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Cyclic carboximidic acid - Pyrroline - Pyrrole - Lactim - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 452.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 452.242 Da
• Monoisotopic Mass: 452.242 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 723.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2103278-86-8. InChIKey HPKJGHVHQWJOOT-ZJOUEHCJSA-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.