Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C28H31N5O4/c1-17-25(34)31-22(15-19-16-29-21-11-6-5-10-20(19)21)26(35)32-23(14-18-8-3-2-4-9-18)28(37)33-13-7-12-24(33)27(36)30-17/h2-6,8-11,16-17,22-24,29H,7,12-15H2,1H3,(H,30,36)(H,31,34)(H,32,35)/t17-,22-,23-,24+/m0/s1
SMILES C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
InChI Key VWVDKFKCFKUUJB-OWYCYUENSA-N
Molecular Formula C28H31N5O4
Exact Mass 501.577 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VWVDKFKCFKUUJB-OWYCYUENSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VWVDKFKCFKUUJB-OWYCYUENSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • (3S,6S,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL5206240 chembl
    138453723 pubchem
    50594858 bindingdb
    The data in this table is sourced from UniChem at EBI.