P-ii

Structural Information

Molecular Formula

C₁₀₈H₁₆₁N₃₇O₂₀S₄

SMILES

CC(C)[C@H]1C(=O)N[C@H]2CSSC[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)N1)CCCNC(=N)N)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)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)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=CC=C8

InChI

InChI=1S/C108H161N37O20S4/c1-59(2)86-103(165)144-84-58-169-168-56-82(142-94(156)76(48-60-20-5-3-6-21-60)130-85(148)54-129-89(151)71(27-11-13-41-109)133-95(157)78(139-102(84)164)50-62-33-37-65(146)38-34-62)100(162)138-79(51-63-35-39-66(147)40-36-63)97(159)135-74(31-18-46-126-107(119)120)90(152)134-72(28-12-14-42-110)92(154)141-81(99(161)131-70(87(112)149)29-16-44-124-105(115)116)55-166-167-57-83(101(163)137-77(49-61-22-7-4-8-23-61)96(158)136-75(93(155)145-86)32-19-47-127-108(121)122)143-98(160)80(52-64-53-128-69-26-10-9-24-67(64)69)140-91(153)73(30-17-45-125-106(117)118)132-88(150)68(111)25-15-43-123-104(113)114/h3-10,20-24,26,33-40,53,59,68,70-84,86,128,146-147H,11-19,25,27-32,41-52,54-58,109-111H2,1-2H3,(H2,112,149)(H,129,151)(H,130,148)(H,131,161)(H,132,150)(H,133,157)(H,134,152)(H,135,159)(H,136,158)(H,137,163)(H,138,162)(H,139,164)(H,140,153)(H,141,154)(H,142,156)(H,143,160)(H,144,165)(H,145,155)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-/m0/s1

InChIKey

NAHBVNMACPIHAH-HLICZWCASA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-21,39-bis(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-(1H-indol-3-yl)propanoyl]amino]-10,33-dibenzyl-7,24-bis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-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 16130085