(PHE22)-BIG ENDOTHELIN-1 FRAGMENT (19-37) (HUMAN)

189064-07-1

MFCD00672583

C104 H152 N26 O26

2182.5

InChI=1S/C104H152N26O26/c1-12-56(9)82(106)97(149)126-85(57(10)13-2)99(151)123-71(44-61-47-111-65-26-18-17-25-64(61)65)91(143)119-70(42-59-23-15-14-16-24-59)90(142)121-73(46-78(105)134)93(145)127-86(58(11)132)102(154)130-40-22-29-76(130)94(146)117-66(35-36-81(137)138)89(141)120-72(45-62-48-109-52-114-62)92(144)124-83(54(5)6)98(150)125-84(55(7)8)101(153)129-39-21-30-77(129)96(148)122-69(43-60-31-33-63(133)34-32-60)88(140)113-49-79(135)115-68(41-53(3)4)87(139)112-50-80(136)116-74(51-131)100(152)128-38-20-28-75(128)95(147)118-67(103(155)156)27-19-37-110-104(107)108/h14-18,23-26,31-34,47-48,52-58,66-77,82-86,111,131-133H,12-13,19-22,27-30,35-46,49-51,106H2,1-11H3,(H2,105,134)(H,109,114)(H,112,139)(H,113,140)(H,115,135)(H,116,136)(H,117,146)(H,118,147)(H,119,143)(H,120,141)(H,121,142)(H,122,148)(H,123,151)(H,124,144)(H,125,150)(H,126,149)(H,127,145)(H,137,138)(H,155,156)(H4,107,108,110)/t56-,57-,58+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-,83-,84-,85-,86-/m0/s1

InChIKey=DYQYFACRYSPMMA-NFUQJUGASA-N

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc5c[nH]cn5)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@@H](Cc7ccc(cc7)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N

H bond donor:27

H bond acceptor:52

XLogP3:0.0

Bulk/Fine:F