669050-68-4

Structural Information

Molecular Formula

C₇₉H₁₂₅N₂₇O₂₅S₄

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N1)CCC(=O)N)CC(=O)N)CC6=CNC=N6)C(C)C)[C@@H](C)O)C(C)C)CC(=O)N)CO)C(=O)N

InChI

InChI=1S/C79H125N27O25S4/c1-8-36(6)59-74(127)96-46(61(84)114)29-132-133-30-47-66(119)95-45(28-107)65(118)94-43(25-55(83)111)77(130)106-22-12-16-52(106)71(124)100-57(34(2)3)73(126)99-49(32-135-134-31-48(67(120)97-47)98-70(123)51-15-11-21-105(51)78(131)44(26-56(112)113)92-62(115)39(80)13-9-19-88-79(85)86)68(121)103-60(37(7)108)75(128)101-58(35(4)5)72(125)91-41(23-38-27-87-33-89-38)64(117)93-42(24-54(82)110)76(129)104-20-10-14-50(104)69(122)90-40(63(116)102-59)17-18-53(81)109/h27,33-37,39-52,57-60,107-108H,8-26,28-32,80H2,1-7H3,(H2,81,109)(H2,82,110)(H2,83,111)(H2,84,114)(H,87,89)(H,90,122)(H,91,125)(H,92,115)(H,93,117)(H,94,118)(H,95,119)(H,96,127)(H,97,120)(H,98,123)(H,99,126)(H,100,124)(H,101,128)(H,102,116)(H,103,121)(H,112,113)(H4,85,86,88)/t36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-/m0/s1

InChIKey

WINQUAHGULGZED-YTEPHYKOSA-N

Compound name

(3S)-3-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-[(2S)-2-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21,45-bis(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-30-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-24-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27,36-di(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

Related CIDs

• CID 90475124
• CID 90488800
• CID 131954569