(4r,7s,10s,13s,16s,19s,25s,28s,31s,34s,37s,40s,43r)-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13,28,40-tribenzyl-19-[(2s)-butan-2-yl]-7,10,25,37-tetrakis(3-carbamimidamidopropyl)-43-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-16,31-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-34-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide

Structural Information

Molecular Formula

C₉₉H₁₅₃N₃₅O₁₇S₂

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)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CCCNC(=N)N)CC2=CC=CC=C2)C)C(C)C)CCCNC(=N)N)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CC6=CC=CC=C6)C

InChI

InChI=1S/C99H153N35O17S2/c1-7-55(4)78-94(151)121-57(6)81(138)128-71(47-59-28-13-9-14-29-59)88(145)125-67(37-23-43-115-97(107)108)84(141)124-68(38-24-44-116-98(109)110)85(142)131-74(91(148)122-65(79(102)136)35-21-41-113-95(103)104)52-152-153-53-75(132-90(147)73(129-82(139)63(101)33-19-20-40-100)49-61-50-118-64-34-18-17-32-62(61)64)92(149)130-72(48-60-30-15-10-16-31-60)89(146)126-69(39-25-45-117-99(111)112)86(143)134-77(54(2)3)93(150)120-56(5)80(137)127-70(46-58-26-11-8-12-27-58)87(144)123-66(36-22-42-114-96(105)106)83(140)119-51-76(135)133-78/h8-18,26-32,34,50,54-57,63,65-75,77-78,118H,7,19-25,33,35-49,51-53,100-101H2,1-6H3,(H2,102,136)(H,119,140)(H,120,150)(H,121,151)(H,122,148)(H,123,144)(H,124,141)(H,125,145)(H,126,146)(H,127,137)(H,128,138)(H,129,139)(H,130,149)(H,131,142)(H,132,147)(H,133,135)(H,134,143)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t55-,56-,57-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/m0/s1

InChIKey

LVENXBIVUPCHIM-JSQPGBRDSA-N

Compound name

(4R,7S,10S,13S,16S,19S,25S,28S,31S,34S,37S,40S,43R)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13,28,40-tribenzyl-19-[(2S)-butan-2-yl]-7,10,25,37-tetrakis(3-carbamimidamidopropyl)-43-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-16,31-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-34-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide

Related CIDs

• CID 16130089