N2-(3-carboxypropanoyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₈₇H₁₂₈N₂₈O₂₂S₂

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

InChI

InChI=1S/C87H128N28O22S2/c88-34-4-3-13-56-74(127)109-60(30-32-68(119)120)82(135)115-40-10-19-66(115)81(134)112-62(43-48-23-28-53(117)29-24-48)77(130)108-57(16-7-37-100-85(94)95)73(126)106-59(18-9-39-102-87(97)137)75(128)113-64(79(132)104-54(70(89)123)14-5-35-98-83(90)91)45-138-139-46-65(80(133)111-61(42-47-21-26-52(116)27-22-47)76(129)107-58(72(125)105-56)17-8-38-101-86(96)136)114-78(131)63(44-49-20-25-50-11-1-2-12-51(50)41-49)110-71(124)55(15-6-36-99-84(92)93)103-67(118)31-33-69(121)122/h1-2,11-12,20-29,41,54-66,116-117H,3-10,13-19,30-40,42-46,88H2,(H2,89,123)(H,103,118)(H,104,132)(H,105,125)(H,106,126)(H,107,129)(H,108,130)(H,109,127)(H,110,124)(H,111,133)(H,112,134)(H,113,128)(H,114,131)(H,119,120)(H,121,122)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)(H3,96,101,136)(H3,97,102,137)/t54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-/m0/s1

InChIKey

HGRZFZXJKPWNPX-JKUOAKNNSA-N

Compound name

4-[[(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]-4-oxobutanoic acid

Related CIDs

• CID 16131679