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

Structural Information

Molecular Formula

C₉₀H₁₃₄N₃₀O₂₂S₂

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)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C90H134N30O22S2/c1-48(121)107-57(16-7-37-103-87(95)96)73(129)110-61(18-9-39-105-89(99)100)77(133)115-66(45-51-21-26-52-12-2-3-13-53(52)42-51)81(137)119-68-47-144-143-46-67(82(138)108-56(72(92)128)15-6-36-102-86(93)94)118-78(134)62(31-33-70(124)125)113-75(131)59(17-8-38-104-88(97)98)112-80(136)65(44-50-24-29-55(123)30-25-50)117-84(140)69-20-11-41-120(69)85(141)63(32-34-71(126)127)114-76(132)58(14-4-5-35-91)109-74(130)60(19-10-40-106-90(101)142)111-79(135)64(116-83(68)139)43-49-22-27-54(122)28-23-49/h2-3,12-13,21-30,42,56-69,122-123H,4-11,14-20,31-41,43-47,91H2,1H3,(H2,92,128)(H,107,121)(H,108,138)(H,109,130)(H,110,129)(H,111,135)(H,112,136)(H,113,131)(H,114,132)(H,115,133)(H,116,139)(H,117,140)(H,118,134)(H,119,137)(H,124,125)(H,126,127)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H3,101,106,142)/t56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

QMBKUBHHCVMTEL-LNDHEDFZSA-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-[3-(carbamoylamino)propyl]-3-(2-carboxyethyl)-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-23-yl]propanoic acid

Related CIDs

• CID 16131718