PI8

N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE


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Chemical Component Summary

NameN-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE
SynonymsMACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8
Identifiers(2R,4S)-5-[[(3S,6S)-6-[(2S)-butan-2-yl]-4,7-dioxo-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(phenylmethyl)pentanamide
FormulaC41 H54 N4 O6
Molecular Weight698.891
TypeNON-POLYMER
Isomeric SMILESCC[C@H](C)[C@H]1C(=O)NCCCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H](C[C@@H](Cc3ccccc3)C(=O)N[C@H]4c5ccccc5C[C@H]4O)O
InChIInChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27-,31+,32-,35-,36+,37-,38-/m0/s1
InChIKeyZXUOAWXMXWTRGE-ZKQACQBYSA-N

Chemical Details

Formal Charge0
Atom Count105
Chiral Atom Count7
Bond Count109
Aromatic Bond Count18

Related Resource References

Resource NameReference
PubChem 444976