Chembl4472114

Structural Information

Molecular Formula

C₉₄H₁₃₃B₂N₁₉O₁₉

SMILES

B(C1=CC=C(C=C1)C(=O)NCCCC[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCCCNC(=O)C7=CC=C(C=C7)B(O)O)NC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CCCCN)N)(O)O

InChI

InChI=1S/C94H133B2N19O19/c97-48-16-9-28-70(101)84(119)107-73(33-13-20-52-103-82(117)63-38-42-66(43-39-63)95(131)132)89(124)112-78(55-60-23-3-1-4-24-60)86(121)105-54-22-15-35-77(111-92(127)79(56-61-25-5-2-6-26-61)113-90(125)74(108-85(120)71(102)29-10-17-49-98)34-14-21-53-104-83(118)64-40-44-67(45-41-64)96(133)134)88(123)109-75(31-11-18-50-99)87(122)110-76(32-12-19-51-100)91(126)114-80(58-65-59-106-72-30-8-7-27-69(65)72)93(128)115-81(94(129)130)57-62-36-46-68(116)47-37-62/h1-8,23-27,30,36-47,59,70-71,73-81,106,116,131-134H,9-22,28-29,31-35,48-58,97-102H2,(H,103,117)(H,104,118)(H,105,121)(H,107,119)(H,108,120)(H,109,123)(H,110,122)(H,111,127)(H,112,124)(H,113,125)(H,114,126)(H,115,128)(H,129,130)/t70-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1

InChIKey

LSLACJSAEWRQQH-YILJJTPHSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-6-[(4-boronobenzoyl)amino]-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 129909584