Chemical Component Summary

Namekynostatin 272
Synonyms(N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE; KNI-272
Identifiers(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]-1,3-thiazolidine-4-carboxamide
FormulaC33 H41 N5 O6 S2
Molecular Weight667.839
TypePEPTIDE-LIKE
Isomeric SMILESCC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O
InChIInChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
InChIKeyNJBBLOIWMSYVCQ-VZTVMPNDSA-N
CompositionPolymer Sequences: TUC-SMC-005-PRS-NTB
BIRD classENZYME INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count4
Bond Count90
Aromatic Bond Count17

Related Resource References

Resource NameReference
PubChem 60927
ChEMBL CHEMBL414640
ChEBI CHEBI:80006
COD 2102581, 2102579, 2102580