Ta14012

Structural Information

Molecular Formula

C₈₀H₁₃₅N₃₃O₁₈S₂

SMILES

C[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=O)N)CCCNC(=N)N)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

InChI

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

VIDOHHODQXZKFA-KCOJRLARSA-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]propanoic acid

Related CIDs

• CID 16130529