Palmitoyl-rrwcyrkcykgycyrkcr-nh2

Structural Information

Molecular Formula

C₁₂₅H₁₉₄N₃₈O₂₃S₄

SMILES

CCCCCCCCCCCCCCCC(=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/C125H194N38O23S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-38-102(168)147-87(34-24-59-141-122(132)133)106(172)153-92(37-27-62-144-125(138)139)109(175)159-97(67-78-68-145-84-29-16-15-28-83(78)84)116(182)163-101-73-190-187-70-98(117(183)149-85(104(129)170)33-23-58-140-121(130)131)160-110(176)88(31-18-21-56-127)151-107(173)90(35-25-60-142-123(134)135)154-114(180)95(65-76-43-51-81(166)52-44-76)157-119(185)100-72-189-188-71-99(161-111(177)89(32-19-22-57-128)152-108(174)91(36-26-61-143-124(136)137)155-115(181)96(158-120(101)186)66-77-45-53-82(167)54-46-77)118(184)156-94(64-75-41-49-80(165)50-42-75)113(179)150-86(30-17-20-55-126)105(171)146-69-103(169)148-93(112(178)162-100)63-74-39-47-79(164)48-40-74/h15-16,28-29,39-54,68,85-101,145,164-167H,2-14,17-27,30-38,55-67,69-73,126-128H2,1H3,(H2,129,170)(H,146,171)(H,147,168)(H,148,169)(H,149,183)(H,150,179)(H,151,173)(H,152,174)(H,153,172)(H,154,180)(H,155,181)(H,156,184)(H,157,185)(H,158,186)(H,159,175)(H,160,176)(H,161,177)(H,162,178)(H,163,182)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-/m0/s1

InChIKey

VKAKYQFZTKBLKQ-XEMSPVIWSA-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-(hexadecanoylamino)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 16186457