[4-[[(5s)-6-[[(2s)-1-[[(2s)-1-[[(2s)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[[(2s)-2,6-bis[[(2s)-6-amino-2-[[(2s)-6-amino-2-[[(2s)-2-amino-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]carbamoyl]phenyl]boronic acid

Structural Information

Molecular Formula

C₉₄H₁₂₈BN₂₁O₁₆

SMILES

B(C1=CC=C(C=C1)C(=O)NCCCC[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)N)(O)O

InChI

InChI=1S/C94H128BN21O16/c96-43-13-7-25-74(110-88(124)75(26-8-14-44-97)108-85(121)69(100)51-60-54-105-71-22-4-1-19-66(60)71)87(123)104-48-18-12-29-78(112-90(126)77(28-10-16-46-99)111-89(125)76(27-9-15-45-98)109-86(122)70(101)52-61-55-106-72-23-5-2-20-67(61)72)91(127)113-79(30-11-17-47-103-84(120)59-35-37-63(38-36-59)95(131)132)92(128)115-81(50-58-33-41-65(118)42-34-58)93(129)116-82(53-62-56-107-73-24-6-3-21-68(62)73)94(130)114-80(83(102)119)49-57-31-39-64(117)40-32-57/h1-6,19-24,31-42,54-56,69-70,74-82,105-107,117-118,131-132H,7-18,25-30,43-53,96-101H2,(H2,102,119)(H,103,120)(H,104,123)(H,108,121)(H,109,122)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,130)(H,115,128)(H,116,129)/t69-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

InChIKey

CTRMJXIVTBODFV-PJZJDIPNSA-N

Compound name

[4-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]carbamoyl]phenyl]boronic acid

Related CIDs

• CID 129909626