Schembl29932268

Structural Information

Molecular Formula

C₈₀H₁₃₅N₃₃O₁₈S₂

SMILES

C[C@H]1C(=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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)CCCCN)CCCCN)CCCNC(=N)N)CC4=CC=C(C=C4)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

InChI

InChI=1S/C80H135N33O18S2/c1-43-61(116)102-50(19-10-37-100-80(94)131)66(121)111-58(70(125)108-55(74(129)130)20-11-36-99-79(92)93)41-132-133-42-59(112-67(122)53(18-9-35-98-78(90)91)105-63(118)51(16-7-33-96-76(86)87)103-62(117)48(83)13-6-32-95-75(84)85)71(126)109-57(40-45-24-28-47(115)29-25-45)69(124)106-52(17-8-34-97-77(88)89)64(119)104-49(14-2-4-30-81)65(120)107-54(15-3-5-31-82)73(128)113-38-12-21-60(113)72(127)110-56(68(123)101-43)39-44-22-26-46(114)27-23-44/h22-29,43,48-60,114-115H,2-21,30-42,81-83H2,1H3,(H,101,123)(H,102,116)(H,103,117)(H,104,119)(H,105,118)(H,106,124)(H,107,120)(H,108,125)(H,109,126)(H,110,127)(H,111,121)(H,112,122)(H,129,130)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H3,94,100,131)/t43-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-/m0/s1

InChIKey

PWKOLQBUNKCJMI-NOYMPMMPSA-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-(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-26-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 16130527