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

Structural Information

Molecular Formula

C₈₇H₁₃₆N₃₂O₂₂S₂

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

InChI

InChI=1S/C87H136N32O22S2/c1-46(120)106-53(17-7-35-101-83(92)93)69(127)109-57(19-9-37-103-85(96)97)73(131)115-62(43-48-23-26-49-13-2-3-14-50(49)41-48)77(135)118-64-45-143-142-44-63(78(136)107-52(68(89)126)16-6-34-100-82(90)91)117-74(132)58(21-11-39-105-87(99)141)110-70(128)55(18-8-36-102-84(94)95)111-75(133)59(29-31-66(122)123)113-80(138)65-22-12-40-119(65)81(139)60(30-32-67(124)125)114-72(130)54(15-4-5-33-88)108-71(129)56(20-10-38-104-86(98)140)112-76(134)61(116-79(64)137)42-47-24-27-51(121)28-25-47/h2-3,13-14,23-28,41,52-65,121H,4-12,15-22,29-40,42-45,88H2,1H3,(H2,89,126)(H,106,120)(H,107,136)(H,108,129)(H,109,127)(H,110,128)(H,111,133)(H,112,134)(H,113,138)(H,114,130)(H,115,131)(H,116,137)(H,117,132)(H,118,135)(H,122,123)(H,124,125)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H3,98,104,140)(H3,99,105,141)/t52-,53-,54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-/m0/s1

InChIKey

BCRZRXKAWSCPHC-HHZGQOMCSA-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]-3-(2-carboxyethyl)-12-[(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-29-yl]propanoic acid

Related CIDs

• CID 16131716