Ac-tw70

Structural Information

Molecular Formula

C₉₀H₁₄₄N₃₄O₁₇S₂

SMILES

CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=C(C=C5)O)CCCNC(=N)N)CCCCN)CCCCN)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C90H144N34O17S2/c1-50(125)111-59(22-11-39-106-87(97)98)73(129)115-64(25-14-42-109-90(103)104)77(133)120-68(46-53-47-110-57-17-3-2-16-56(53)57)81(137)123-70-49-143-142-48-69(82(138)112-58(72(94)128)21-10-38-105-86(95)96)122-78(134)61(19-5-8-36-92)114-75(131)63(24-13-41-108-89(101)102)117-80(136)67(45-52-29-33-55(127)34-30-52)121-84(140)71-26-15-43-124(71)85(141)65(20-6-9-37-93)118-76(132)60(18-4-7-35-91)113-74(130)62(23-12-40-107-88(99)100)116-79(135)66(119-83(70)139)44-51-27-31-54(126)32-28-51/h2-3,16-17,27-34,47,58-71,110,126-127H,4-15,18-26,35-46,48-49,91-93H2,1H3,(H2,94,128)(H,111,125)(H,112,138)(H,113,130)(H,114,131)(H,115,129)(H,116,135)(H,117,136)(H,118,132)(H,119,139)(H,120,133)(H,121,140)(H,122,134)(H,123,137)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)/t58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/m0/s1

InChIKey

MTYPUWXVHPOTOV-CJUUBJSMSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,6,23-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-9,26-bis(3-carbamimidamidopropyl)-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 16130413