Nh2-rrwcyrkcykgycyrkcrr-conh2

Structural Information

Molecular Formula

C₁₁₆H₁₇₇N₄₁O₂₃S₄

SMILES

CC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CCCCN)CC5=CC=C(C=C5)O)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C116H177N41O23S4/c1-63(158)75(22-11-47-134-112(123)124)142-96(166)81(24-13-49-136-114(127)128)149-107(177)89-59-181-184-62-92(157-106(176)88(56-68-57-139-76-18-3-2-16-73(68)76)153-99(169)80(23-12-48-135-113(125)126)143-94(164)74(120)17-10-46-133-111(121)122)110(180)152-87(55-67-33-41-72(162)42-34-67)105(175)148-83(26-15-51-138-116(131)132)98(168)146-79(21-6-9-45-119)101(171)155-90-60-182-183-61-91(109(179)151-86(54-66-31-39-71(161)40-32-66)104(174)147-82(25-14-50-137-115(129)130)97(167)145-78(100(170)154-89)20-5-8-44-118)156-102(172)84(52-64-27-35-69(159)36-28-64)141-93(163)58-140-95(165)77(19-4-7-43-117)144-103(173)85(150-108(90)178)53-65-29-37-70(160)38-30-65/h2-3,16,18,27-42,57,74-75,77-92,139,159-162H,4-15,17,19-26,43-56,58-62,117-120H2,1H3,(H,140,165)(H,141,163)(H,142,166)(H,143,164)(H,144,173)(H,145,167)(H,146,168)(H,147,174)(H,148,175)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,169)(H,154,170)(H,155,171)(H,156,172)(H,157,176)(H4,121,122,133)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)/t74-,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-/m0/s1

InChIKey

CXFBUVQGDYNUTP-QSLGZUFCSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21,39-tris(4-aminobutyl)-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-7,24-bis(3-carbamimidamidopropyl)-10,27,33,42-tetrakis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

Related CIDs

• CID 16197322