Pegcetacoplan acetate

Structural Information

Molecular Formula

C₆₀H₉₆N₁₆O₂₁S₂

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)C(=O)O)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/C60H96N16O21S2/c1-28(2)23-37(53(89)66-30(4)48(84)73-38(60(96)97)24-42(61)78)72-56(92)41-13-10-22-76(41)59(95)36(11-7-8-19-64-57(93)46-29(3)18-21-63-46)71-55(91)40(27-99)74-49(85)31(5)67-58(94)47(32(6)77)75-52(88)35(15-17-45(82)83)70-54(90)39(26-98)68-43(79)25-65-50(86)34(14-16-44(80)81)69-51(87)33-12-9-20-62-33/h21,28-41,46-47,62,77,98-99H,7-20,22-27H2,1-6H3,(H2,61,78)(H,64,93)(H,65,86)(H,66,89)(H,67,94)(H,68,79)(H,69,87)(H,70,90)(H,71,91)(H,72,92)(H,73,84)(H,74,85)(H,75,88)(H,80,81)(H,82,83)(H,96,97)/t29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,46-,47+/m1/s1

InChIKey

RQFUBKCRNSAMSI-AKTWZCQDSA-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-[[(1S)-3-amino-1-carboxy-3-oxopropyl]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 172915557