Nh2-r-r-w-c-y-r-k-k-g-y-r-k-c-r-nh2

Structural Information

Molecular Formula

C₈₅H₁₃₈N₃₄O₁₆S₂

SMILES

C1[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC2=CC=C(C=C2)O)CCCCN)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

InChI

InChI=1S/C85H138N34O16S2/c86-32-6-3-17-56-70(125)107-44-67(122)108-62(40-47-24-28-50(120)29-25-47)76(131)114-60(22-12-38-104-84(97)98)72(127)113-58(19-5-8-34-88)75(130)118-65(79(134)109-55(68(90)123)20-10-36-102-82(93)94)45-136-137-46-66(80(135)116-63(41-48-26-30-51(121)31-27-48)77(132)115-61(23-13-39-105-85(99)100)73(128)112-57(71(126)111-56)18-4-7-33-87)119-78(133)64(42-49-43-106-54-16-2-1-14-52(49)54)117-74(129)59(21-11-37-103-83(95)96)110-69(124)53(89)15-9-35-101-81(91)92/h1-2,14,16,24-31,43,53,55-66,106,120-121H,3-13,15,17-23,32-42,44-46,86-89H2,(H2,90,123)(H,107,125)(H,108,122)(H,109,134)(H,110,124)(H,111,126)(H,112,128)(H,113,127)(H,114,131)(H,115,132)(H,116,135)(H,117,129)(H,118,130)(H,119,133)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

InChIKey

SYLCSBYICDJVRS-SKPGKBGKSA-N

Compound name

(4R,7S,10S,13S,19S,22S,25S,28S,31R)-7,19,22-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10,25-bis(3-carbamimidamidopropyl)-13,28-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide

Related CIDs

• CID 16130454