Xen-2174

Structural Information

Molecular Formula

C₅₈H₈₄N₁₆O₁₇S₄

SMILES

CC(C)C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC3=CC=C(C=C3)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC5=CN=CN5)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]6CCC(=O)N6

InChI

InChI=1S/C58H84N16O17S4/c1-28(2)15-36-51(83)70-40-24-93-92-23-39(49(81)62-20-45(78)65-37(16-30-8-10-32(75)11-9-30)52(84)66-34(50(82)67-36)7-5-6-14-59)69-54(86)41(71-56(88)47(29(3)4)73-46(79)21-61-48(80)35-12-13-44(77)64-35)25-94-95-26-42(58(90)91)72-55(87)43-18-33(76)22-74(43)57(89)38(68-53(40)85)17-31-19-60-27-63-31/h8-11,19,27-29,33-43,47,75-76H,5-7,12-18,20-26,59H2,1-4H3,(H,60,63)(H,61,80)(H,62,81)(H,64,77)(H,65,78)(H,66,84)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,71,88)(H,72,87)(H,73,79)(H,90,91)/t33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,47+/m1/s1

InChIKey

NPTFRSANEDHJRQ-LRIIMAMNSA-N

Compound name

(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxylic acid

Related CIDs

• CID 155929097