5-Oxo-L-prolyl-L-threonyl-L-phenylalanyl-L-glutaminyl-L-tyrosyl-L-seryl-L-arginylglycyl-L-tryptophyl-L-threonyl-L-aspartamide（CAS号：122929-08-2）

C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O

InChI

InChI=1S/C62H84N18O18/c1-30(82)50(60(97)75-41(52(65)89)26-47(64)86)80-58(95)44(25-34-27-69-37-12-7-6-11-36(34)37)72-49(88)28-70-53(90)38(13-8-22-68-62(66)67)73-59(96)45(29-81)78-57(94)42(24-33-14-16-35(84)17-15-33)76-54(91)40(18-20-46(63)85)74-56(93)43(23-32-9-4-3-5-10-32)77-61(98)51(31(2)83)79-55(92)39-19-21-48(87)71-39/h3-7,9-12,14-17,27,30-31,38-45,50-51,69,81-84H,8,13,18-26,28-29H2,1-2H3,(H2,63,85)(H2,64,86)(H2,65,89)(H,70,90)(H,71,87)(H,72,88)(H,73,96)(H,74,93)(H,75,97)(H,76,91)(H,77,98)(H,78,94)(H,79,92)(H,80,95)(H4,66,67,68)/t30-,31-,38+,39+,40+,41+,42+,43+,44+,45+,50+,51+/m1/s1

InChIKey

UOABGUNWRLWTJU-YPKDOBRCSA-N

LogP

-7.697230000000002

拓扑极性表面积

607.9799999999999 Ų

氢键供体/受体

26 / 36

复杂度

2840