Ac-cit-arg-nal-cys-tyr-arg-lys-dlys-pro-tyr-cit-cit-cys-arg

Structural Information

Molecular Formula

C₉₂H₁₄₁N₃₁O₂₁S₂

SMILES

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

InChI

InChI=1S/C92H141N31O21S2/c1-51(124)110-59(19-10-41-107-90(101)142)73(127)112-63(21-9-39-105-88(97)98)77(131)118-69(48-54-26-31-55-15-2-3-16-56(55)45-54)81(135)122-71-50-146-145-49-70(82(136)117-66(86(140)141)24-13-40-106-89(99)100)121-78(132)64(23-12-43-109-92(103)144)113-75(129)62(22-11-42-108-91(102)143)115-80(134)68(47-53-29-34-58(126)35-30-53)120-84(138)72-25-14-44-123(72)85(139)65(18-5-7-37-94)116-76(130)60(17-4-6-36-93)111-74(128)61(20-8-38-104-87(95)96)114-79(133)67(119-83(71)137)46-52-27-32-57(125)33-28-52/h2-3,15-16,26-35,45,59-72,125-126H,4-14,17-25,36-44,46-50,93-94H2,1H3,(H,110,124)(H,111,128)(H,112,127)(H,113,129)(H,114,133)(H,115,134)(H,116,130)(H,117,136)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H,140,141)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,142)(H3,102,108,143)(H3,103,109,144)/t59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

NVXKTWGXEFSUMO-DTBIXRLSSA-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-naphthalen-2-ylpropanoyl]amino]-3,6-bis(4-aminobutyl)-9-(3-carbamimidamidopropyl)-23,26-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 16131731