Sqv-cys(r.i.ck-tat9)-peg3400

Structural Information

Molecular Formula

C₁₁₀H₁₈₈N₄₂O₂₁S₂

SMILES

CC(=O)N[C@H](CSSCC(C(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)NC(=O)CCCCON)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N

InChI

InChI=1S/C110H188N42O21S2/c1-63(153)136-82(61-174-175-62-83(138-88(156)41-15-19-55-172-129)103(171)173-85(60-152-59-67-30-9-8-29-66(67)57-84(152)102(170)151-110(2,3)4)80(56-64-26-6-5-7-27-64)149-100(168)81(58-87(115)155)150-98(166)78-43-42-65-28-10-11-31-68(65)137-78)101(169)147-72(34-14-18-48-113)92(160)142-74(37-22-51-132-106(121)122)94(162)144-75(38-23-52-133-107(123)124)95(163)145-77(40-25-54-135-109(127)128)97(165)148-79(44-45-86(114)154)99(167)146-76(39-24-53-134-108(125)126)96(164)143-73(36-21-50-131-105(119)120)93(161)141-71(33-13-17-47-112)91(159)140-70(32-12-16-46-111)90(158)139-69(89(116)157)35-20-49-130-104(117)118/h5-7,10-11,26-28,31,42-43,66-67,69-77,79-85H,8-9,12-25,29-30,32-41,44-62,111-113,129H2,1-4H3,(H2,114,154)(H2,115,155)(H2,116,157)(H,136,153)(H,138,156)(H,139,158)(H,140,159)(H,141,161)(H,142,160)(H,143,164)(H,144,162)(H,145,163)(H,146,167)(H,147,169)(H,148,165)(H,149,168)(H,150,166)(H,151,170)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)/t66-,67+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+,80-,81-,82+,83?,84-,85+/m0/s1

InChIKey

ZMBGIFZMCTVSFG-URYYODMRSA-N

Compound name

[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] 3-[[(2S)-2-acetamido-3-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]-2-(5-aminooxypentanoylamino)propanoate

Related CIDs

• CID 16197775