N-{5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-tyrosylglycyl-L-arginyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-glutaminyl-L-arginyl-L-arginyl-L-arginine（CAS号：1231898-25-1）

C1(N[C@@H]2[C@H](CCCCC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CCC(=O)N)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CCCCN)=O)CCCCN)=O)CCCNC(=N)N)=O)=O)CC3=CC=C(O)C=C3)=O)SC[C@@H]2N1)=O

InChI

1S/C74H132N34O16S/c75-29-5-3-13-43(99-59(114)42(15-7-31-90-68(78)79)97-56(112)38-96-58(113)51(37-40-23-25-41(109)26-24-40)98-55(111)22-2-1-21-53-57-52(39-125-53)107-74(124)108-57)60(115)100-44(14-4-6-30-76)61(116)101-45(16-8-32-91-69(80)81)62(117)102-47(18-10-34-93-71(84)85)64(119)105-49(27-28-54(77)110)66(121)104-46(17-9-33-92-70(82)83)63(118)103-48(19-11-35-94-72(86)87)65(120)106-50(67(122)123)20-12-36-95-73(88)89/h23-26,42-53,57,109H,1-22,27-39,75-76H2,(H2,77,110)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,115)(H,101,116)(H,102,117)(H,103,118)(H,104,121)(H,105,119)(H,106,120)(H,122,123)(H4,78,79,90)(H4,80,81,91)(H4,82,83,92)(H4,84,85,93)(H4,86,87,94)(H4,88,89,95)(H2,107,108,124)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1

InChIKey

CABVDGGNWCCYNJ-NOQLBFJMSA-N

LogP

-9.187579999999853

拓扑极性表面积

885.2900000000002 Ų

氢键供体/受体

45 / 50