H-arg-arg-nal-cys(x1)-tyr-cit-lys-d-lys-pro-tyr-arg-cit-cys(x1)-arg-nh2

Structural Information

Molecular Formula

C₈₃H₁₄₃N₃₇O₁₇S₂

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](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C83H143N37O17S2/c84-31-3-1-14-51-68(128)115-57(15-2-4-32-85)76(136)120-40-12-22-62(120)75(135)117-59(42-46-25-29-48(122)30-26-46)72(132)114-54(19-9-37-105-81(96)97)67(127)112-56(21-11-39-107-83(100)137)70(130)118-60(73(133)108-50(63(87)123)16-6-34-102-78(90)91)43-138-139-44-61(74(134)116-58(41-45-23-27-47(121)28-24-45)71(131)113-53(66(126)110-51)18-8-36-104-80(94)95)119-69(129)55(20-10-38-106-82(98)99)111-65(125)52(17-7-35-103-79(92)93)109-64(124)49(86)13-5-33-101-77(88)89/h23-30,49-62,121-122H,1-22,31-44,84-86H2,(H2,87,123)(H,108,133)(H,109,124)(H,110,126)(H,111,125)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,130)(H,119,129)(H4,88,89,101)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H3,100,107,137)/t49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-/m0/s1

InChIKey

VDRIPOQSXGMCBW-HVVKQVGDSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]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-carboxamide

Related CIDs

• CID 16131526