Ac-arg-arg-nal-cys-tyr-arg-lys-dcit-pro-tyr-cit-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₂H₁₄₂N₃₄O₂₀S₂

SMILES

CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)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)CCCNC(=O)N)CC6=CC=C(C=C6)O)CCCNC(=O)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C92H142N34O20S2/c1-50(127)113-59(18-7-37-107-87(97)98)73(131)116-63(20-9-39-109-89(101)102)77(135)121-68(47-53-25-30-54-14-2-3-15-55(54)44-53)81(139)125-70-49-148-147-48-69(82(140)114-58(72(94)130)17-6-36-106-86(95)96)124-78(136)64(22-11-41-111-91(104)145)117-75(133)62(21-10-40-110-90(103)144)119-80(138)67(46-52-28-33-57(129)34-29-52)123-84(142)71-24-13-43-126(71)85(143)65(23-12-42-112-92(105)146)120-76(134)60(16-4-5-35-93)115-74(132)61(19-8-38-108-88(99)100)118-79(137)66(122-83(70)141)45-51-26-31-56(128)32-27-51/h2-3,14-15,25-34,44,58-71,128-129H,4-13,16-24,35-43,45-49,93H2,1H3,(H2,94,130)(H,113,127)(H,114,140)(H,115,132)(H,116,131)(H,117,133)(H,118,137)(H,119,138)(H,120,134)(H,121,135)(H,122,141)(H,123,142)(H,124,136)(H,125,139)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,144)(H3,104,111,145)(H3,105,112,146)/t58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/m0/s1

InChIKey

AOAWDFCXVMUBIQ-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-naphthalen-2-ylpropanoyl]amino]-6-(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-9-(3-carbamimidamidopropyl)-3,23,26-tris[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 16131730