Ac-t139

Structural Information

Molecular Formula

C₉₀H₁₄₀N₃₀O₂₁S₂

SMILES

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

InChI

InChI=1S/C90H140N30O21S2/c1-50(121)107-58(21-11-40-103-88(98)139)72(124)110-63(22-10-38-101-86(94)95)76(128)116-68(46-53-47-106-57-17-3-2-16-56(53)57)80(132)119-70-49-143-142-48-69(81(133)114-65(85(137)138)25-14-39-102-87(96)97)118-77(129)60(19-5-8-36-92)109-74(126)62(24-13-42-105-90(100)141)112-79(131)67(45-52-29-33-55(123)34-30-52)117-83(135)71-26-15-43-120(71)84(136)64(20-6-9-37-93)113-75(127)59(18-4-7-35-91)108-73(125)61(23-12-41-104-89(99)140)111-78(130)66(115-82(70)134)44-51-27-31-54(122)32-28-51/h2-3,16-17,27-34,47,58-71,106,122-123H,4-15,18-26,35-46,48-49,91-93H2,1H3,(H,107,121)(H,108,125)(H,109,126)(H,110,124)(H,111,130)(H,112,131)(H,113,127)(H,114,133)(H,115,134)(H,116,128)(H,117,135)(H,118,129)(H,119,132)(H,137,138)(H4,94,95,101)(H4,96,97,102)(H3,98,103,139)(H3,99,104,140)(H3,100,105,141)/t58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-/m0/s1

InChIKey

IGVBHEAJJHROPM-BLXOJAEQSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,6,23-tris(4-aminobutyl)-9,26-bis[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-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16197451