Hb 98 c114

Structural Information

Molecular Formula

C₈₉H₁₄₆N₂₂O₂₂

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CC=CC=C4)N)O

InChI

InChI=1S/C89H146N22O22/c1-45(2)29-59(76(119)96-52(15)73(116)106-67(40-112)83(126)102-64(36-55-38-92-43-94-55)80(123)105-66(34-50(11)12)88(131)111-28-22-26-70(111)89(132)133)104-87(130)72(53(16)115)110-86(129)71(51(13)14)109-82(125)63(33-49(9)10)100-78(121)61(31-47(5)6)101-84(127)68(41-113)108-81(124)65(37-56-39-93-44-95-56)103-85(128)69(42-114)107-79(122)62(32-48(7)8)99-77(120)60(30-46(3)4)98-75(118)58(25-20-21-27-90)97-74(117)57(91)35-54-23-18-17-19-24-54/h17-19,23-24,38-39,43-53,57-72,112-115H,20-22,25-37,40-42,90-91H2,1-16H3,(H,92,94)(H,93,95)(H,96,119)(H,97,117)(H,98,118)(H,99,120)(H,100,121)(H,101,127)(H,102,126)(H,103,128)(H,104,130)(H,105,123)(H,106,116)(H,107,122)(H,108,124)(H,109,125)(H,110,129)(H,132,133)/t52-,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

NMYUQNXYDXJADW-DVWMBJECSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 71597784