Schembl29836096

Structural Information

Molecular Formula

C₈₃H₁₄₂N₃₆O₁₈S₂

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)O)CCCNC(=O)N)CCCNC(=N)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C83H142N36O18S2/c84-31-3-1-14-50-67(126)113-56(15-2-4-32-85)75(134)119-40-12-22-62(119)74(133)116-59(42-46-25-29-48(121)30-26-46)71(130)112-53(18-8-36-103-80(93)94)66(125)110-55(20-10-39-106-83(99)137)69(128)117-60(72(131)114-57(76(135)136)21-11-38-105-82(97)98)43-138-139-44-61(73(132)115-58(41-45-23-27-47(120)28-24-45)70(129)111-52(65(124)108-50)17-7-35-102-79(91)92)118-68(127)54(19-9-37-104-81(95)96)109-64(123)51(16-6-34-101-78(89)90)107-63(122)49(86)13-5-33-100-77(87)88/h23-30,49-62,120-121H,1-22,31-44,84-86H2,(H,107,122)(H,108,124)(H,109,123)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,133)(H,117,128)(H,118,127)(H,135,136)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H3,99,106,137)/t49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-/m0/s1

InChIKey

MOKPOJVKTBIKLJ-HWTOFXQGSA-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-[[(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-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130532