Schembl29932269

Structural Information

Molecular Formula

C₈₃H₁₄₁N₃₇O₁₉S₂

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

InChI

InChI=1S/C83H141N37O19S2/c84-30-2-1-13-49-66(127)114-55(19-9-38-107-83(99)139)74(135)120-39-11-21-61(120)73(134)117-58(41-45-24-28-47(122)29-25-45)70(131)113-52(16-6-34-103-79(92)93)65(126)111-54(18-8-37-106-82(98)138)68(129)118-59(71(132)115-56(75(136)137)20-10-36-105-81(96)97)42-140-141-43-60(72(133)116-57(40-44-22-26-46(121)27-23-44)69(130)112-51(64(125)109-49)15-5-33-102-78(90)91)119-67(128)53(17-7-35-104-80(94)95)110-63(124)50(14-4-32-101-77(88)89)108-62(123)48(85)12-3-31-100-76(86)87/h22-29,48-61,121-122H,1-21,30-43,84-85H2,(H,108,123)(H,109,125)(H,110,124)(H,111,126)(H,112,130)(H,113,131)(H,114,127)(H,115,132)(H,116,133)(H,117,134)(H,118,129)(H,119,128)(H,136,137)(H4,86,87,100)(H4,88,89,101)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H3,98,106,138)(H3,99,107,139)/t48-,49-,50-,51-,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-/m0/s1

InChIKey

RQTXFECNYOOZJV-ZITKQBRKSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-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-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130534