Op-145 (trifluoroacetate salt)

Structural Information

Molecular Formula

C₁₄₂H₂₄₆N₄₆O₃₁

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)C

InChI

InChI=1S/C142H246N46O31/c1-18-81(14)111(166-84(17)189)131(214)165-75-105(190)167-88(44-27-30-60-143)115(198)174-96(55-58-107(193)194)122(205)182-102(73-85-40-23-21-24-41-85)127(210)172-89(45-28-31-61-144)116(199)170-93(50-36-66-162-140(153)154)124(207)187-113(83(16)20-3)135(218)185-110(80(12)13)132(215)177-97(56-59-108(195)196)120(203)171-94(51-37-67-163-141(155)156)123(206)186-112(82(15)19-2)134(217)176-90(46-29-32-62-145)117(200)169-92(49-35-65-161-139(151)152)119(202)181-103(74-86-42-25-22-26-43-86)128(211)180-99(70-76(4)5)126(209)173-91(48-34-64-160-138(149)150)118(201)175-95(54-57-106(191)192)121(204)179-101(72-78(8)9)129(212)184-109(79(10)11)133(216)178-98(52-38-68-164-142(157)158)136(219)188-69-39-53-104(188)130(213)183-100(71-77(6)7)125(208)168-87(114(146)197)47-33-63-159-137(147)148/h21-26,40-43,76-83,87-104,109-113H,18-20,27-39,44-75,143-145H2,1-17H3,(H2,146,197)(H,165,214)(H,166,189)(H,167,190)(H,168,208)(H,169,200)(H,170,199)(H,171,203)(H,172,210)(H,173,209)(H,174,198)(H,175,201)(H,176,217)(H,177,215)(H,178,216)(H,179,204)(H,180,211)(H,181,202)(H,182,205)(H,183,213)(H,184,212)(H,185,218)(H,186,206)(H,187,207)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)/t81-,82-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,109-,110-,111-,112-,113-/m0/s1

InChIKey

XZVXMKDFYAEMKP-XHBQYZNJSA-N

Compound name

(4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 171361388