Octanoyl-rrwcyrkcykgycyrkcr-nh2

Structural Information

Molecular Formula

C₁₁₇H₁₇₈N₃₈O₂₃S₄

SMILES

CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)CC5=CC=C(C=C5)O)CCCCN)CC6=CC=C(C=C6)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCCN)CC8=CC=C(C=C8)O)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C117H178N38O23S4/c1-2-3-4-5-6-30-94(160)139-79(26-16-51-133-114(124)125)98(164)145-84(29-19-54-136-117(130)131)101(167)151-89(59-70-60-137-76-21-8-7-20-75(70)76)108(174)155-93-65-182-179-62-90(109(175)141-77(96(121)162)25-15-50-132-113(122)123)152-102(168)80(23-10-13-48-119)143-99(165)82(27-17-52-134-115(126)127)146-106(172)87(57-68-35-43-73(158)44-36-68)149-111(177)92-64-181-180-63-91(153-103(169)81(24-11-14-49-120)144-100(166)83(28-18-53-135-116(128)129)147-107(173)88(150-112(93)178)58-69-37-45-74(159)46-38-69)110(176)148-86(56-67-33-41-72(157)42-34-67)105(171)142-78(22-9-12-47-118)97(163)138-61-95(161)140-85(104(170)154-92)55-66-31-39-71(156)40-32-66/h7-8,20-21,31-46,60,77-93,137,156-159H,2-6,9-19,22-30,47-59,61-65,118-120H2,1H3,(H2,121,162)(H,138,163)(H,139,160)(H,140,161)(H,141,175)(H,142,171)(H,143,165)(H,144,166)(H,145,164)(H,146,172)(H,147,173)(H,148,176)(H,149,177)(H,150,178)(H,151,167)(H,152,168)(H,153,169)(H,154,170)(H,155,174)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-/m0/s1

InChIKey

DSJBZLDVUOJDFJ-STGJFJSFSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21,39-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-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 16186456