123380-67-6

Structural Information

Molecular Formula

C₉₆H₁₅₂N₂₂O₄₀S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)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](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C96H152N22O40S/c1-10-45(7)75(116-84(145)52(17-13-15-35-98)101-78(139)50(99)36-43(3)4)93(154)107-56(25-31-68(127)128)83(144)110-61(39-72(135)136)87(148)113-63(41-119)90(151)111-62(40-73(137)138)89(150)118-77(47(9)120)95(156)112-59(37-48-18-20-49(121)21-19-48)88(149)117-76(46(8)11-2)94(155)114-64(42-159)91(152)105-57(26-32-69(129)130)85(146)115-74(44(5)6)92(153)106-55(24-30-67(125)126)82(143)109-60(38-71(133)134)86(147)104-53(22-28-65(100)122)80(141)102-51(16-12-14-34-97)79(140)103-54(23-29-66(123)124)81(142)108-58(96(157)158)27-33-70(131)132/h18-21,43-47,50-64,74-77,119-121,159H,10-17,22-42,97-99H2,1-9H3,(H2,100,122)(H,101,139)(H,102,141)(H,103,140)(H,104,147)(H,105,152)(H,106,153)(H,107,154)(H,108,142)(H,109,143)(H,110,144)(H,111,151)(H,112,156)(H,113,148)(H,114,155)(H,115,146)(H,116,145)(H,117,149)(H,118,150)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,157,158)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,74-,75-,76-,77-/m0/s1

InChIKey

NDFQQFWSEZIVCS-BTHISMKCSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Related CIDs

• CID 16130297