Pegcetacoplan acetate

Structural Information

Molecular Formula

C₆₀H₉₈N₁₆O₂₀S₂

SMILES

C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3

InChI

InChI=1S/C60H98N16O20S2/c1-29(2)23-39(54(90)66-31(4)49(85)68-34(26-77)24-43(61)79)73-57(93)42-13-10-22-76(42)60(96)38(11-7-8-19-64-58(94)47-30(3)18-21-63-47)72-56(92)41(28-98)74-50(86)32(5)67-59(95)48(33(6)78)75-53(89)37(15-17-46(83)84)71-55(91)40(27-97)69-44(80)25-65-51(87)36(14-16-45(81)82)70-52(88)35-12-9-20-62-35/h21,29-42,47-48,62,77-78,97-98H,7-20,22-28H2,1-6H3,(H2,61,79)(H,64,94)(H,65,87)(H,66,90)(H,67,95)(H,68,85)(H,69,80)(H,70,88)(H,71,91)(H,72,92)(H,73,93)(H,74,86)(H,75,89)(H,81,82)(H,83,84)/t30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,47-,48+/m1/s1

InChIKey

RJANLXWSTZRRPM-BPWKBADXSA-N

Compound name

(4S)-5-[[2-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

Related CIDs

• CID 172639110