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

Structural Information

Molecular Formula

C₉₁H₁₃₈N₃₂O₂₁S₂

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

InChI

InChI=1S/C91H138N32O21S2/c1-49(124)110-58(17-7-37-105-87(96)97)73(130)113-62(19-9-39-107-89(100)101)77(134)118-67(46-52-23-28-53-13-2-3-14-54(53)43-52)81(138)122-69-48-146-145-47-68(82(139)111-57(72(93)129)16-6-36-104-86(94)95)121-78(135)63(21-11-41-109-91(103)144)114-75(132)60(18-8-38-106-88(98)99)116-80(137)66(45-51-26-31-56(126)32-27-51)120-84(141)70-22-12-42-123(70)85(142)64(33-34-71(127)128)117-76(133)59(15-4-5-35-92)112-74(131)61(20-10-40-108-90(102)143)115-79(136)65(119-83(69)140)44-50-24-29-55(125)30-25-50/h2-3,13-14,23-32,43,57-70,125-126H,4-12,15-22,33-42,44-48,92H2,1H3,(H2,93,129)(H,110,124)(H,111,139)(H,112,131)(H,113,130)(H,114,132)(H,115,136)(H,116,137)(H,117,133)(H,118,134)(H,119,140)(H,120,141)(H,121,135)(H,122,138)(H,127,128)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,143)(H3,103,109,144)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1

InChIKey

TUPKMCDMFLATHW-OIHVMPBRSA-N

Compound name

3-[(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)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-26-(3-carbamimidamidopropyl)-9,23-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]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131671