H-Phe-Phe-Phe-Glu-Arg-Leu-Glu-Ser-Asn-Asn-Tyr-Asn-Thr-Tyr-Arg-Ser-Arg-Lys-OH（CAS号：1807793-49-2）

O=C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)O)NC([C@H](CC1C=CC=CC=1)NC([C@H](CC1C=CC=CC=1)NC([C@H](CC1C=CC=CC=1)N)=O)=O)=O)=O)N[C@H](C(N[C@H](C(N[C@@H](CO)C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CC1C=CC(=CC=1)O)C(N[C@H](C(N[C@@H](CO)C(N[C@H](C(N[C@H](C(=O)O)CCCCN)=O)CCCNC(=N)N)=O)=O)CCCNC(=N)N)=O)=O)=O)=O)CC1C=CC(=CC=1)O)=O)=O)CC(N)=O)=O)=O)CCC(=O)O)=O)CC(C)C

InChI

1S/C107H155N31O31/c1-55(2)44-71(129-89(153)66(26-16-42-120-106(115)116)122-91(155)68(36-38-84(147)148)126-94(158)73(47-59-22-11-6-12-23-59)130-96(160)72(46-58-20-9-5-10-21-58)128-87(151)64(109)45-57-18-7-4-8-19-57)93(157)125-69(37-39-85(149)150)92(156)137-80(54-140)102(166)134-77(51-82(111)145)99(163)132-76(50-81(110)144)98(162)131-74(48-60-28-32-62(142)33-29-60)97(161)133-78(52-83(112)146)100(164)138-86(56(3)141)103(167)135-75(49-61-30-34-63(143)35-31-61)95(159)123-67(27-17-43-121-107(117)118)90(154)136-79(53-139)101(165)124-65(25-15-41-119-105(113)114)88(152)127-70(104(168)169)24-13-14-40-108/h4-12,18-23,28-35,55-56,64-80,86,139-143H,13-17,24-27,36-54,108-109H2,1-3H3,(H2,110,144)(H2,111,145)(H2,112,146)(H,122,155)(H,123,159)(H,124,165)(H,125,157)(H,126,158)(H,127,152)(H,128,151)(H,129,153)(H,130,160)(H,131,162)(H,132,163)(H,133,161)(H,134,166)(H,135,167)(H,136,154)(H,137,156)(H,138,164)(H,147,148)(H,149,150)(H,168,169)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/t56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,86+/m1/s1

InChIKey

BUXAVRWFAUOCGJ-BOEHADHBSA-N

LogP

-11.049289999999859

拓扑极性表面积

1074.7600000000002 Ų

氢键供体/受体

47 / 62

复杂度

5260