methyl (5S,8S,10aR)-5-(tert-butoxycarbonylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate - ≥97% , CAS No.957135-12-5

CAS: 957135-12-5 Cat. No.: M635345 Molecular Weight: 341.4 PubChem CID: 24953658

GRADE & PURITY ≥97%

Synonyms

WS-01813 | methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate | (5S,8S,10aR)-methyl 5-(tert-butoxycarbonylamino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carbo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

WS-01813 | methyl (5S, 8S, 10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2, 3, 4, 5, 8, 9, 10, 10a-octahydro-1H-pyrrolo[1, 2-a][1, 5]diazocine-8-carboxylate | (5S, 8S, 10aR)-methyl 5-(tert-butoxycarbonylamino)-6-oxodecahydropyrrolo[1, 2-a][1, 5]diazocine-8-carbo

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CNCCC2CCC(N2C1=O)C(=O)OC
• IUPAC Name: methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
• InChIKey: UKRIZEJDRITPFH-WOPDTQHZSA-N
• INCHI: 1S/C16H27N3O5/c1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h10-12,17H,5-9H2,1-4H3,(H,18,22)/t10-,11+,12+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)OC
• Alternate CAS: 957135-12-5
• PubChem CID: 24953658
• Molecular Weight: 341.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Cyclic peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: Alpha amino acid esters Beta amino acids and derivatives Pyrrolidine carboxylic acids Tertiary carboxylic acid amides Methyl esters Carbamate esters Lactams Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - Alpha-amino acid ester - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Methyl ester - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
• 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: 341.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 341.195 Da
• Monoisotopic Mass: 341.195 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 502.000
• 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