Ta140011

Structural Information

Molecular Formula

C₈₀H₁₃₆N₃₄O₁₇S₂

SMILES

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

InChI

InChI=1S/C80H136N34O17S2/c1-43-61(117)112-58(70(126)109-55(74(130)131)20-11-37-101-80(94)95)41-132-133-42-59(113-67(123)53(19-10-36-100-79(92)93)105-64(120)51(17-8-34-98-77(88)89)103-62(118)48(83)13-6-32-96-75(84)85)71(127)110-56(39-44-22-26-46(115)27-23-44)68(124)107-52(18-9-35-99-78(90)91)65(121)104-49(14-2-4-30-81)66(122)108-54(15-3-5-31-82)73(129)114-38-12-21-60(114)72(128)111-57(40-45-24-28-47(116)29-25-45)69(125)106-50(63(119)102-43)16-7-33-97-76(86)87/h22-29,43,48-60,115-116H,2-21,30-42,81-83H2,1H3,(H,102,119)(H,103,118)(H,104,121)(H,105,120)(H,106,125)(H,107,124)(H,108,122)(H,109,126)(H,110,127)(H,111,128)(H,112,117)(H,113,123)(H,130,131)(H4,84,85,96)(H4,86,87,97)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)/t43-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-/m0/s1

InChIKey

VCUHGRVEUUBZDT-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]-9,26-bis(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-23-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 16130528