T130

Structural Information

Molecular Formula

C₈₀H₁₃₀N₃₀O₂₀S₂

SMILES

C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCN)CCCNC(=N)N)CCC(=O)O)CCCCN)CCCCN)CCCNC(=N)N)CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C80H130N30O20S2/c81-30-6-3-16-49-65(118)98-40-61(112)99-55(26-28-62(113)114)71(124)104-53(20-11-35-95-79(89)90)67(120)103-51(18-5-8-32-83)70(123)109-59(74(127)106-56(76(129)130)27-29-63(115)116)41-131-132-42-60(75(128)107-57(37-43-22-24-45(111)25-23-43)72(125)105-54(21-12-36-96-80(91)92)68(121)102-50(66(119)101-49)17-4-7-31-82)110-73(126)58(38-44-39-97-48-15-2-1-13-46(44)48)108-69(122)52(19-10-34-94-78(87)88)100-64(117)47(84)14-9-33-93-77(85)86/h1-2,13,15,22-25,39,47,49-60,97,111H,3-12,14,16-21,26-38,40-42,81-84H2,(H,98,118)(H,99,112)(H,100,117)(H,101,119)(H,102,121)(H,103,120)(H,104,124)(H,105,125)(H,106,127)(H,107,128)(H,108,122)(H,109,123)(H,110,126)(H,113,114)(H,115,116)(H,129,130)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

InChIKey

VELZOKVOVFGTRW-JFKUFHJXSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31R)-7,19,22-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10,25-bis(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-28-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]pentanedioic acid

Related CIDs

• CID 16197442