E-1010 free base - Moligand™ , CAS No.E610038

CAS: E610038 Cat. No.: E610038 PubChem CID: 6918312

GRADE & PURITY Moligand™

Synonyms

ER-35786 free base | 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-((1R)-1-hydroxyethyl)-3-(((3S,5S)-5-((R)-hydroxy(3R)-3-pyrrolidinylmethyl)-3-pyrrolidinyl)thio)-4-methyl-7-oxo-, (4R,5S,6S)- | SCHEMBL5955064 | E1010 | DTXSID00185200 | GTPL11050 | MB

Storage

Room temperature

Specifications

Synonyms

ER-35786 free base | 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-((1R)-1-hydroxyethyl)-3-(((3S, 5S)-5-((R)-hydroxy(3R)-3-pyrrolidinylmethyl)-3-pyrrolidinyl)thio)-4-methyl-7-oxo-, (4R, 5S, 6S)- | SCHEMBL5955064 | E1010 | DTXSID00185200 | GTPL11050 | MB

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)[C@@H]([C@H]1CNCC1)O)O
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(R)-hydroxy-[(3R)-pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChIKey: QYOLGBCSUXWEKY-ANTKKXPTSA-N
• INCHI: 1S/C19H29N3O5S/c1-8-14-13(9(2)23)18(25)22(14)15(19(26)27)17(8)28-11-5-12(21-7-11)16(24)10-3-4-20-6-10/h8-14,16,20-21,23-24H,3-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+,13-,14-,16-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)[C@@H]([C@@H]4CCNC4)O)C(=O)O)[C@@H](C)O
• PubChem CID: 6918312

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Carbapenems
          • Level6 Thienamycins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Carbapenems
• Direct Parent: Thienamycins
• Alternative Parents: Alpha amino acids and derivatives Pyrroline carboxylic acids Azepines Vinylogous thioesters 1,3-aminoalcohols Tertiary carboxylic acid amides Pyrrolidines 1,2-aminoalcohols Thioenol ethers Amino acids Secondary alcohols Azetidines Azacyclic compounds Sulfenyl compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Thienamycin - Alpha-amino acid or derivatives - Pyrroline carboxylic acid - Pyrroline carboxylic acid or derivatives - Azepine - Vinylogous thioester - 1,3-aminoalcohol - Pyrrolidine - Pyrroline - Tertiary carboxylic acid amide - 1,2-aminoalcohol - Amino acid or derivatives - Azetidine - Carboxamide group - Amino acid - Secondary alcohol - Thioenolether - Secondary amine - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Carbonyl group - Alcohol - Organic oxide - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain.
• 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

Chemical and Physical Properties

• Molecular Weight: 411.500 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 411.183 Da
• Monoisotopic Mass: 411.183 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 701.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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