Ta14003

Structural Information

Molecular Formula

C₈₀H₁₃₆N₃₄O₁₆S₂

SMILES

C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)CCCNC(=N)N)CCCCN)CCCCN)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C80H136N34O16S2/c1-44(102-64(120)52(17-8-34-98-77(88)89)104-63(119)50(83)14-7-33-97-76(86)87)62(118)112-60-43-132-131-42-59(71(127)103-47(41-115)13-6-32-96-75(84)85)113-68(124)55(20-11-37-101-80(94)95)106-66(122)54(19-10-36-100-79(92)93)108-70(126)58(40-46-24-28-49(117)29-25-46)111-73(129)61-21-12-38-114(61)74(130)56(16-3-5-31-82)109-67(123)51(15-2-4-30-81)105-65(121)53(18-9-35-99-78(90)91)107-69(125)57(110-72(60)128)39-45-22-26-48(116)27-23-45/h22-29,41,44,47,50-61,116-117H,2-21,30-40,42-43,81-83H2,1H3,(H,102,120)(H,103,127)(H,104,119)(H,105,121)(H,106,122)(H,107,125)(H,108,126)(H,109,123)(H,110,128)(H,111,129)(H,112,118)(H,113,124)(H4,84,85,96)(H4,86,87,97)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)/t44-,47-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-/m0/s1

InChIKey

YMNFNVCVFQRHRW-HWUYYRQNSA-N

Compound name

(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]propanoyl]amino]-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-9,23,26-tris(3-carbamimidamidopropyl)-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 16130520