CISTINEXINE

86042-50-4 ;102282-21-3

MFCD00867406

C50 H60 Br4 N6 O6 S2

1224.81

InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1

InChIKey=UVOSLKVETODLTR-CXNSMIOJSA-N

CN(Cc1cc(cc(c1NC(=O)[C@H](CSSC[C@@H](C(=O)Nc2c(cc(cc2Br)Br)CN(C)C3CCCCC3)NC(=O)OCc4ccccc4)NC(=O)OCc5ccccc5)Br)Br)C6CCCCC6

H bond donor:4

H bond acceptor:12

XLogP3:10.0

Bulk/Fine:F