Chembl412522

Structural Information

Molecular Formula

C₁₃₅H₁₆₅N₂₇O₃₇

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CNC1=CC=CC=C19)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C135H165N27O37/c1-8-65(2)111(134(197)162-51-21-34-104(162)129(192)147-93(41-47-107(171)172)119(182)151-99(54-73-60-139-87-29-16-10-23-80(73)87)125(188)149-96(135(198)199)44-50-110(177)178)157-127(190)103(58-77-64-143-91-33-20-14-27-84(77)91)156-131(194)112(67(4)163)158-116(179)66(3)144-118(181)92(40-45-105(137)168)145-123(186)98(53-72-59-138-86-28-15-9-22-79(72)86)152-122(185)97(52-71-35-37-78(167)38-36-71)150-120(183)94(42-48-108(173)174)148-130(193)114(69(6)165)161-128(191)102(57-76-63-142-90-32-19-13-26-83(76)90)153-126(189)101(56-75-62-141-89-31-18-12-25-82(75)89)155-133(196)115(70(7)166)160-121(184)95(43-49-109(175)176)146-124(187)100(55-74-61-140-88-30-17-11-24-81(74)88)154-132(195)113(68(5)164)159-117(180)85(136)39-46-106(169)170/h9-20,22-33,35-38,59-70,85,92-104,111-115,138-143,163-167H,8,21,34,39-58,136H2,1-7H3,(H2,137,168)(H,144,181)(H,145,186)(H,146,187)(H,147,192)(H,148,193)(H,149,188)(H,150,183)(H,151,182)(H,152,185)(H,153,189)(H,154,195)(H,155,196)(H,156,194)(H,157,190)(H,158,179)(H,159,180)(H,160,184)(H,161,191)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,198,199)/t65-,66-,67+,68+,69+,70+,85-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-/m0/s1

InChIKey

RYNLEFIVXOFFHT-DCSKFTBLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

Related CIDs

• CID 16186281