Tmc-647055 , CAS No.1204416-97-6

CAS: 1204416-97-6 Cat. No.: T1069274 Summenformel: C₃₂H₃₈N₄O₆S Molekulargewicht: 606.7 PubChem CID: 44556044

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Aktionsart

INHIBITOR

Produkteigenschaften

ALogP

4.2

Namen und Kennungen

Kanonisches Lächeln

CN1CCOCCN(S(=O)(=O)NC(=O)C2=CC3=C(C=C2)C(=C4N3CC(=CC5=C4C=CC(=C5)OC)C1=O)C6CCCCC6)C

IUPAC Name

28-cyclohexyl-22-methoxy-10,16-dimethyl-9,9-dioxo-13-oxa-9\u03bb6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

InChIKey

UOBYJVFBFSLCTQ-UHFFFAOYSA-N

INCHI

1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)

Isomere SMILES

CN1CCOCCN(S(=O)(=O)NC(=O)C2=CC3=C(C=C2)C(=C4N3CC(=CC5=C4C=CC(=C5)OC)C1=O)C6CCCCC6)C

Alternative CAS-Nummer

1204416-97-6

PubChem CID

44556044

MeSH-Eintrag

27-cyclohexyl-12,13,16,17-tetrahydro-22-methoxy-11,17-dimethyl-10,10-dioxide-2,19-methano-3,7:4,1-dimetheno-1H,11H-14,10,2,9,11,17-benzoxathiatetraazacyclo docosine-8,18(9H,15H)-dione;TMC647055

Molekulargewicht

606.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Benzazepines Pyrroloazepines 3-alkylindoles Anisoles Alkyl aryl ethers Azepines Substituted pyrroles Tertiary carboxylic acid amides Organic sulfuric acids and derivatives Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolactam - Benzazepine - 3-alkylindole - Pyrroloazepine - Indole - Indole or derivatives - Anisole - Alkyl aryl ether - Azepine - Benzenoid - Substituted pyrrole - Organic sulfuric acid or derivatives - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Lactam - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 606.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 606.251 Da
• Monoisotopic Mass: 606.251 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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