(2s)-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2,6-bis[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-[(4-boronobenzoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-boronophenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula

C₈₁H₁₂₇B₃N₁₈O₂₃

SMILES

B(C1=CC=C(C=C1)CC(C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)C3=CC=C(C=C3)B(O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CCCCNC(=O)C4=CC=C(C=C4)B(O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)(O)O

InChI

InChI=1S/C81H127B3N18O23/c1-49(104)68(80(117)101-67(48-103)79(116)100-66(81(118)119)47-51-25-37-57(105)38-26-51)102-78(115)65(46-50-23-31-54(32-24-50)82(120)121)99-77(114)64(98-76(113)63(21-7-14-44-92-70(107)53-29-35-56(36-30-53)84(124)125)97-75(112)62(19-5-12-42-88)95-72(109)59(90)17-3-10-40-86)22-8-15-45-93-73(110)60(20-6-13-43-91-69(106)52-27-33-55(34-28-52)83(122)123)96-74(111)61(18-4-11-41-87)94-71(108)58(89)16-2-9-39-85/h23-38,49,58-68,103-105,120-125H,2-22,39-48,85-90H2,1H3,(H,91,106)(H,92,107)(H,93,110)(H,94,108)(H,95,109)(H,96,111)(H,97,112)(H,98,113)(H,99,114)(H,100,116)(H,101,117)(H,102,115)(H,118,119)/t49?,58-,59-,60-,61-,62-,63-,64-,65?,66-,67-,68-/m0/s1

InChIKey

IRIAOJOUGVWSSL-FJCSXVNRSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-[(4-boronobenzoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-(4-boronophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 129909583