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

Structural Information

Molecular Formula

C₉₆H₁₄₂B₅N₁₉O₂₆

SMILES

B(C1=CC=C(C=C1)C(=O)NCCCC[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC2=CC=CC(=C2)B(O)O)C(=O)NCCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)C3=CC=C(C=C3)B(O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@@H](CC5=CC=CC(=C5)B(O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)C6=CC=C(C=C6)B(O)O)N)N)(O)O

InChI

InChI=1S/C96H142B5N19O26/c102-47-9-1-25-74(112-86(125)72(106)23-5-13-51-108-83(122)63-33-39-66(40-34-63)97(137)138)92(131)118-80(58-61-19-17-21-69(55-61)100(143)144)88(127)111-54-16-8-30-79(117-95(134)81(59-62-20-18-22-70(56-62)101(145)146)119-93(132)75(26-2-10-48-103)113-87(126)73(107)24-6-14-52-109-84(123)64-35-41-67(42-36-64)98(139)140)91(130)116-78(29-7-15-53-110-85(124)65-37-43-68(44-38-65)99(141)142)90(129)114-76(27-3-11-49-104)89(128)115-77(28-4-12-50-105)94(133)120-82(96(135)136)57-60-31-45-71(121)46-32-60/h17-22,31-46,55-56,72-82,121,137-146H,1-16,23-30,47-54,57-59,102-107H2,(H,108,122)(H,109,123)(H,110,124)(H,111,127)(H,112,125)(H,113,126)(H,114,129)(H,115,128)(H,116,130)(H,117,134)(H,118,131)(H,119,132)(H,120,133)(H,135,136)/t72-,73-,74+,75+,76-,77-,78-,79+,80+,81+,82-/m0/s1

InChIKey

BPBJHJBJSGUKQC-ONQLSMGJSA-N

Compound name

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

Related CIDs

• CID 129909169