[nph3]-t22, [nal3]-t22

Structural Information

Molecular Formula

C₁₁₁H₁₆₅N₃₇O₂₂S₄

SMILES

C1[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)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)N2)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C111H165N37O22S4/c112-42-6-3-17-74-92(156)132-56-89(153)133-80(51-61-25-34-68(149)35-26-61)98(162)147-87-59-173-172-58-86(104(168)142-81(99(163)136-74)52-62-27-36-69(150)37-28-62)146-97(161)76(19-5-8-44-114)138-94(158)79(23-13-49-131-111(125)126)140-101(165)83(54-64-31-40-71(152)41-32-64)144-106(170)88(148-102(166)84(55-65-24-33-66-14-1-2-15-67(66)50-65)141-95(159)77(21-11-47-129-109(121)122)135-91(155)72(115)16-9-45-127-107(117)118)60-174-171-57-85(103(167)134-73(90(116)154)20-10-46-128-108(119)120)145-96(160)75(18-4-7-43-113)137-93(157)78(22-12-48-130-110(123)124)139-100(164)82(143-105(87)169)53-63-29-38-70(151)39-30-63/h1-2,14-15,24-41,50,72-88,149-152H,3-13,16-23,42-49,51-60,112-115H2,(H2,116,154)(H,132,156)(H,133,153)(H,134,167)(H,135,155)(H,136,163)(H,137,157)(H,138,158)(H,139,164)(H,140,165)(H,141,159)(H,142,168)(H,143,169)(H,144,170)(H,145,160)(H,146,161)(H,147,162)(H,148,166)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)(H4,123,124,130)(H4,125,126,131)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1

InChIKey

VLPMPBIYIRVEEP-OBQOEHBUSA-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)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]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 16130394