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CHEBI:62173 - DP-987

ChEBI IDCHEBI:62173
ChEBI NameDP-987
Stars
DefinitionA member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group.
Last Modified26 November 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC24H25Cl2N5O3
Net Charge0
Average Mass502.402
Monoisotopic Mass501.13345
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyCMUVVEBHULJOFP-SFHVURJKSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
DP-987 (CHEBI:62173) is a dichlorobenzene (CHEBI:23697)
DP-987 (CHEBI:62173) is a isoquinolines (CHEBI:24922)
DP-987 (CHEBI:62173) is a non-proteinogenic L-α-amino acid (CHEBI:83822)
DP-987 (CHEBI:62173) is a phenylureas (CHEBI:134043)
DP-987 (CHEBI:62173) is a pyrazoles (CHEBI:26410)
IUPAC Name 
(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Synonym  Source
DP-987PDB
Citations