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

Structural Information

Molecular Formula

C₈₈H₁₃₀N₂₈O₂₂S₂

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)CCCC(=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/C88H130N28O22S2/c89-35-4-3-14-57-75(128)110-61(33-34-70(122)123)83(136)116-41-11-20-67(116)82(135)113-63(44-49-26-31-54(118)32-27-49)78(131)109-58(17-8-38-101-86(95)96)74(127)107-60(19-10-40-103-88(98)138)76(129)114-65(80(133)105-55(71(90)124)15-6-36-99-84(91)92)46-139-140-47-66(81(134)112-62(43-48-24-29-53(117)30-25-48)77(130)108-59(73(126)106-57)18-9-39-102-87(97)137)115-79(132)64(45-50-23-28-51-12-1-2-13-52(51)42-50)111-72(125)56(16-7-37-100-85(93)94)104-68(119)21-5-22-69(120)121/h1-2,12-13,23-32,42,55-67,117-118H,3-11,14-22,33-41,43-47,89H2,(H2,90,124)(H,104,119)(H,105,133)(H,106,126)(H,107,127)(H,108,130)(H,109,131)(H,110,128)(H,111,125)(H,112,134)(H,113,135)(H,114,129)(H,115,132)(H,120,121)(H,122,123)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H3,97,102,137)(H3,98,103,138)/t55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-/m0/s1

InChIKey

FNTMKZCOQBQJCA-SPEPWQTKSA-N

Compound name

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 16131680