Tz14004

Structural Information

Molecular Formula

C₉₀H₁₄₂N₃₄O₁₇S₂

SMILES

C1C[C@H]2C(=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)N2C1)CCCCN)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)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C90H142N34O17S2/c91-35-5-3-17-59-75(131)118-64(18-4-6-36-92)84(140)124-43-13-24-70(124)83(139)121-66(46-51-28-33-56(126)34-29-51)79(135)117-62(22-11-41-110-89(103)104)74(130)115-63(23-12-42-111-90(105)141)77(133)122-68(81(137)112-58(71(94)127)19-8-38-107-86(97)98)48-142-143-49-69(82(138)120-65(45-50-26-31-55(125)32-27-50)78(134)116-61(73(129)114-59)21-10-40-109-88(101)102)123-80(136)67(47-52-25-30-53-14-1-2-15-54(53)44-52)119-76(132)60(20-9-39-108-87(99)100)113-72(128)57(93)16-7-37-106-85(95)96/h1-2,14-15,25-34,44,57-70,125-126H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,127)(H,112,137)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,132)(H,120,138)(H,121,139)(H,122,133)(H,123,136)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1

InChIKey

NRUAKFBTYSCKSU-OIHVMPBRSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide

Related CIDs

• CID 16130645
• CID 16130684