C3D PEPTIDE P16

99027-06-2

MFCD00214596

C86 H131 N25 O27

1947.13

InChI=1S/C86H131N25O27/c1-42(2)34-56(77(129)106-57(35-45-20-22-47(112)23-21-45)78(130)108-60(38-65(92)115)81(133)110-70(43(3)4)83(135)103-54(25-28-67(117)118)72(124)98-44(5)85(137)138)105-75(127)53(24-27-63(90)113)101-73(125)51(17-9-11-31-88)99-66(116)41-97-82(134)62-19-13-33-111(62)84(136)61(39-69(121)122)109-76(128)55(26-29-68(119)120)102-79(131)58(36-46-40-96-50-16-7-6-14-48(46)50)107-74(126)52(18-12-32-95-86(93)94)100-80(132)59(37-64(91)114)104-71(123)49(89)15-8-10-30-87/h6-7,14,16,20-23,40,42-44,49,51-62,70,96,112H,8-13,15,17-19,24-39,41,87-89H2,1-5H3,(H2,90,113)(H2,91,114)(H2,92,115)(H,97,134)(H,98,124)(H,99,116)(H,100,132)(H,101,125)(H,102,131)(H,103,135)(H,104,123)(H,105,127)(H,106,129)(H,107,126)(H,108,130)(H,109,128)(H,110,133)(H,117,118)(H,119,120)(H,121,122)(H,137,138)(H4,93,94,95)/t44-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,70-/m0/s1

InChIKey=FRJGFSNALYAUQI-FEVNQTGBSA-N

CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)N

H bond donor:29

H bond acceptor:52

XLogP3:-15.0

Bulk/Fine:F