Cyclopeptine - Moligand™, ≥98% , CAS No.50886-63-0

CAS: 50886-63-0 Cat. No.: C329365 Molecular Weight: 280.32

GRADE & PURITY Moligand™, ≥98%

Synonyms

(3S)-3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione | (3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione | 1H-1,4-Benzodiazepine-2,5-dione, 3,4-dihydro-4-methyl-3-(phenylmethyl)-, (3S)- | MF63NR5JR3 | Q27139519 | Cyclopeptin |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Cyclopeptine is a benzodiazepine metabolite produced by a number of species of Penicillium. While there is little literature about the metabolite there is considerable interest in the enzymes responsible for the biosynthesis of the benzodiazepine nucelus.

Specifications

Synonyms

(3S)-3-benzyl-4-methyl-1, 3-dihydro-1, 4-benzodiazepine-2, 5-dione | (3S)-3-benzyl-4-methyl-3, 4-dihydro-1H-1, 4-benzodiazepine-2, 5-dione | 1H-1, 4-Benzodiazepine-2, 5-dione, 3, 4-dihydro-4-methyl-3-(phenylmethyl)-, (3S)- | MF63NR5JR3 | Q27139519 | Cyclopeptin |

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
• IUPAC Name: (3S)-3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• InChIKey: KSQNKZMAMGACTL-HNNXBMFYSA-N
• INCHI: 1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1
• Isomeric SMILES: CN1[C@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CC=CC=C3
• Molecular Weight: 280.32
• Reaxy-Rn: 755945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=755945&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• External Descriptors: cyclopeptine

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

Chemical and Physical Properties

• Solubility: Soluble in ethanol, methanol, DMF or DMSO. Limited water solubility
• Refractive Index: n20D1.6 (Predicted)
• Boil Point(°C): 514.27° C (Predicted)
• Molecular Weight: 280.320 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 280.121 Da
• Monoisotopic Mass: 280.121 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 404.000
• 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