Aclerastide

Structural Information

Molecular Formula

C₄₂H₆₄N₁₂O₁₁

SMILES

CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1

InChIKey

RUBMHAHMIJSMHA-LBWFYSSPSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 9811551