(4r,7s,10r)-10-[[(2s)-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-1-[2-[[(2s)-6-amino-2-[[(4r,7s,13s,16s,19s,22s,25s,28s,31r)-31-[[(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]-7,13,16,19-tetrakis(4-aminobutyl)-25-[(2s)-butan-2-yl]-22,28-dimethyl-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-7-(4-aminobutyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-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](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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC4=O)CCCCN)C(=O)O)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(68-197-196-67-93(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)120(186)150-81(39-20-28-50-131)108(174)143-66-101(170)166-58-36-47-97(166)122(188)157-89(60-71(3)4)116(182)153-85(43-24-32-54-135)113(179)156-91(62-73(7)8)118(184)163-102(75(11)12)124(190)161-95-69-198-199-70-96(128(194)195)162-114(180)86(154-121(95)187)44-25-33-55-136/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

CZHWRNJMXKLURV-QKSXZUPSSA-N

Compound name

(4R,7S,10R)-10-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(4R,7S,13S,16S,19S,22S,25S,28S,31R)-31-[[(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]-7,13,16,19-tetrakis(4-aminobutyl)-25-[(2S)-butan-2-yl]-22,28-dimethyl-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-7-(4-aminobutyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carboxylic acid

Related CIDs

• CID 71597277