Rrwcyrkcyorngycyrkcr-nh2

Structural Information

Molecular Formula

C₁₀₈H₁₆₂N₃₈O₂₂S₄

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=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)CC7=CC=C(C=C7)O)CCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C108H162N38O22S4/c109-39-5-3-16-72-93(158)143-82(100(165)132-70(87(113)152)19-9-43-125-105(116)117)54-169-172-57-85(146-99(164)81(51-62-52-129-69-15-2-1-13-67(62)69)142-92(157)74(20-10-44-126-106(118)119)133-88(153)68(112)14-8-42-124-104(114)115)103(168)141-80(50-61-29-37-66(150)38-30-61)98(163)138-76(22-12-46-128-108(122)123)91(156)136-73(17-4-6-40-110)94(159)144-83-55-170-171-56-84(102(167)140-79(49-60-27-35-65(149)36-28-60)97(162)137-75(90(155)135-72)21-11-45-127-107(120)121)145-95(160)77(47-58-23-31-63(147)32-24-58)131-86(151)53-130-89(154)71(18-7-41-111)134-96(161)78(139-101(83)166)48-59-25-33-64(148)34-26-59/h1-2,13,15,23-38,52,68,70-85,129,147-150H,3-12,14,16-22,39-51,53-57,109-112H2,(H2,113,152)(H,130,154)(H,131,151)(H,132,165)(H,133,153)(H,134,161)(H,135,155)(H,136,156)(H,137,162)(H,138,163)(H,139,166)(H,140,167)(H,141,168)(H,142,157)(H,143,158)(H,144,159)(H,145,160)(H,146,164)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)(H4,122,123,128)/t68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1

InChIKey

VZWVWFPDXOBSOJ-TUBIBHCQSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21-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]-39-(3-aminopropyl)-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 16186462