Nh2-arg-nal-cys(x1)-tyr-arg-lys-d-lys-pro-tyr-arg-cit-cys(x1)-arg-oh

Structural Information

Molecular Formula

C₈₄H₁₂₉N₂₉O₁₇S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C84H129N29O17S2/c85-33-5-3-16-55-70(119)106-59(17-4-6-34-86)78(127)113-40-12-22-66(113)77(126)110-62(43-48-26-31-53(115)32-27-48)73(122)105-57(19-9-37-99-82(92)93)69(118)103-58(20-10-39-101-84(96)130)71(120)111-64(75(124)107-60(79(128)129)21-11-38-100-83(94)95)45-131-132-46-65(76(125)109-61(42-47-24-29-52(114)30-25-47)72(121)104-56(68(117)102-55)18-8-36-98-81(90)91)112-74(123)63(108-67(116)54(87)15-7-35-97-80(88)89)44-49-23-28-50-13-1-2-14-51(50)41-49/h1-2,13-14,23-32,41,54-66,114-115H,3-12,15-22,33-40,42-46,85-87H2,(H,102,117)(H,103,118)(H,104,121)(H,105,122)(H,106,119)(H,107,124)(H,108,116)(H,109,125)(H,110,126)(H,111,120)(H,112,123)(H,128,129)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)(H3,96,101,130)/t54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-/m0/s1

InChIKey

BTXLEWHGGGULHK-SFBKXBDMSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[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 16204798