Apelin-11

Structural Information

Molecular Formula

C₅₈H₉₁N₁₇O₁₃S

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5

InChI

InChI=1S/C58H91N17O13S/c1-34(2)27-41(70-50(80)39(17-10-23-64-58(60)61)68-49(79)37-16-9-22-63-37)51(81)73-44(32-76)53(83)71-42(29-36-30-62-33-66-36)52(82)67-38(15-7-8-21-59)48(78)65-31-47(77)74-24-11-18-45(74)54(84)69-40(20-26-89-3)56(86)75-25-12-19-46(75)55(85)72-43(57(87)88)28-35-13-5-4-6-14-35/h4-6,13-14,30,33-34,37-46,63,76H,7-12,15-29,31-32,59H2,1-3H3,(H,62,66)(H,65,78)(H,67,82)(H,68,79)(H,69,84)(H,70,80)(H,71,83)(H,72,85)(H,73,81)(H,87,88)(H4,60,61,64)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

InChIKey

HRPLPJYUHYWHPG-AGVBWZICSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 479158