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

Structural Information

Molecular Formula

C₉₀H₁₃₃N₂₉O₂₃S₂

SMILES

CC(=O)N[C@@H](CCC(=O)O)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/C90H133N29O23S2/c1-48(120)106-62(31-33-70(123)124)78(133)110-60(17-8-38-103-88(97)98)76(131)114-66(45-51-21-26-52-12-2-3-13-53(52)42-51)81(136)118-68-47-144-143-46-67(82(137)107-56(72(92)127)15-6-36-101-86(93)94)117-77(132)61(19-10-40-105-90(100)142)109-74(129)58(16-7-37-102-87(95)96)112-80(135)65(44-50-24-29-55(122)30-25-50)116-84(139)69-20-11-41-119(69)85(140)63(32-34-71(125)126)113-75(130)57(14-4-5-35-91)108-73(128)59(18-9-39-104-89(99)141)111-79(134)64(115-83(68)138)43-49-22-27-54(121)28-23-49/h2-3,12-13,21-30,42,56-69,121-122H,4-11,14-20,31-41,43-47,91H2,1H3,(H2,92,127)(H,106,120)(H,107,137)(H,108,128)(H,109,129)(H,110,133)(H,111,134)(H,112,135)(H,113,130)(H,114,131)(H,115,138)(H,116,139)(H,117,132)(H,118,136)(H,123,124)(H,125,126)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,141)(H3,100,105,142)/t56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

LPLXCDKLZSPUAX-LNDHEDFZSA-N

Compound name

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-26-(3-carbamimidamidopropyl)-9,23-bis[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-15-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131714