(1r,4s,7r,12r,15s,18s,21s,24s,27s,30s,36s,39r,42s,51s,54s,57s,60s,63s)-12-[[(2s)-2-[[(2s,3s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4,24,27,30,36,42,57-heptakis(4-aminobutyl)-18-[(2s)-butan-2-yl]-15,21-dimethyl-54,60-bis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,40,43,46,52,55,58,61,64-nonadecaoxo-63-propan-2-yl-9,10,67,68-tetrathia-3,6,14,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65-nonadecazatricyclo[37.26.4.047,51]nonahexacontane-7-carboxylic acid

Structural Information

Molecular Formula

C₁₂₉H₂₃₄N₃₈O₂₈S₄

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H](NC2=O)CCCCN)CC(C)C)CCCCN)CC(C)C)C(C)C)CCCCN)CCCCN)CCCCN)CCCCN)C

InChI

InChI=1S/C129H234N38O28S4/c1-17-76(13)103-125(191)145-78(15)105(171)148-83(41-22-30-52-133)110(176)151-84(42-23-31-53-134)111(177)149-80(38-19-27-49-130)107(173)142-65-100(169)146-82(40-21-29-51-132)109(175)159-94-68-196-197-69-95(161-124(190)102(75(11)12)163-118(184)91(62-73(7)8)156-113(179)85(43-24-32-54-135)153-116(182)89(60-71(3)4)157-122(188)97-47-36-58-166(97)101(170)66-143-108(174)81(150-120(94)186)39-20-28-50-131)121(187)154-86(44-25-33-55-136)114(180)162-96(128(194)195)70-199-198-67-93(119(185)144-79(16)106(172)164-103)160-117(183)90(61-72(5)6)158-126(192)104(77(14)18-2)165-115(181)87(45-26-34-56-137)152-112(178)88(46-35-57-141-129(139)140)155-123(189)98-48-37-59-167(98)127(193)92(63-74(9)10)147-99(168)64-138/h71-98,102-104H,17-70,130-138H2,1-16H3,(H,142,173)(H,143,174)(H,144,185)(H,145,191)(H,146,169)(H,147,168)(H,148,171)(H,149,177)(H,150,186)(H,151,176)(H,152,178)(H,153,182)(H,154,187)(H,155,189)(H,156,179)(H,157,188)(H,158,192)(H,159,175)(H,160,183)(H,161,190)(H,162,180)(H,163,184)(H,164,172)(H,165,181)(H,194,195)(H4,139,140,141)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,102-,103-,104-/m0/s1

InChIKey

GNPGBLUNEBWCQT-QKSXZUPSSA-N

Compound name

(1R,4S,7R,12R,15S,18S,21S,24S,27S,30S,36S,39R,42S,51S,54S,57S,60S,63S)-12-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4,24,27,30,36,42,57-heptakis(4-aminobutyl)-18-[(2S)-butan-2-yl]-15,21-dimethyl-54,60-bis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,40,43,46,52,55,58,61,64-nonadecaoxo-63-propan-2-yl-9,10,67,68-tetrathia-3,6,14,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65-nonadecazatricyclo[37.26.4.047,51]nonahexacontane-7-carboxylic acid

Related CIDs

• CID 71597707