OntologieschebiclassesCHEBI:8803   
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http://purl.obolibrary.org/obo/CHEBI_8803

An L-histidine derivative that is L-histidine in which one of the amino hydrogens is replaced by a (2S)-2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropanoyl group and the carboxy group is replaced by a [(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino group. It is a renin inhibitor which was under development for the treatment of hypertension (now discontinued).

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Exact Synonyms
Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-L-histidinamide
Related Synonyms
N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-Nalpha-{(2S)-2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropanoyl}-L-histidinamide
remikiren
remikirene
remikireno
remikirenum
Ro 42-5892
Ro-42-5892
class Information
charge

0

formula

C33H50N4O6S

has_obo_namespace

chebi_ontology

inchi

InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1

inchikey

UXIGZRQVLGFTOU-VQXQMPIVSA-N

in_subset

3_STAR

mass

630.850

monoisotopicmass

630.34511

smiles

CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1

class Relations