Tn14005

Structural Information

Molecular Formula

C₈₃H₁₄₂N₃₈O₁₈S₂

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)CCCNC(=O)N)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/C83H142N38O18S2/c84-30-2-1-13-50-67(129)116-56(20-10-38-108-83(100)139)75(137)121-39-11-21-61(121)74(136)118-58(41-45-24-28-47(123)29-25-45)71(133)115-53(17-7-35-105-80(95)96)66(128)113-55(19-9-37-107-82(99)138)69(131)119-59(72(134)109-49(62(86)124)14-4-32-102-77(89)90)42-140-141-43-60(73(135)117-57(40-44-22-26-46(122)27-23-44)70(132)114-52(65(127)111-50)16-6-34-104-79(93)94)120-68(130)54(18-8-36-106-81(97)98)112-64(126)51(15-5-33-103-78(91)92)110-63(125)48(85)12-3-31-101-76(87)88/h22-29,48-61,122-123H,1-21,30-43,84-85H2,(H2,86,124)(H,109,134)(H,110,125)(H,111,127)(H,112,126)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,135)(H,118,136)(H,119,131)(H,120,130)(H4,87,88,101)(H4,89,90,102)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H3,99,107,138)(H3,100,108,139)/t48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-/m0/s1

InChIKey

UUJRWQDPAXZPBP-MMJWYLGYSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(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)-3,23-bis[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 16131527